2H-3,1-Benzoxazine-2,4(1H)-dione (Isatoic anhydride) [C8H5NO3] by Asch

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Reaxys ID 136786 View in Reaxys

1/1 H N

CAS Registry Number: 118-48-9 Chemical Name: isatoic anhydride; isatoic anhydrid Linear Structure Formula: C6H4C2O3NH Molecular Formula: C8H5NO3 Molecular Weight: 163.133 Type of Substance: heterocyclic InChI Key: TXJUTRJFNRYTHH-UHFFFAOYSA-N Note:

Substance Label (93) Label References 8

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Patent; THE TRUSTEES OF COLUMBIA UNIVERSITY IN THE CITY OF NEW YORK; LANDRY, Donald, W.; DENG, Shixian; FIORITO, Jole; ARANCIO, Ottavio; WASMUTH, Andrew; WO2015/9930; (2015); (A2) English, View in Reaxys

9a1

Patent; MEDIVIR AB; STURINO, Claudio; HALMOS, Teddy; DECOR, Anne; DUPLESSIS, Martin; DEROY, Patrick; JAKALIAN, Araz; MORENCY, Louis; KUHN, Cyrille; GRAND-MAITRE, Chantal; TREMBLAY, Martin; BROCHU, Christian; WO2015/65338; (2015); (A1) English, View in Reaxys

Li, Xu-Qin; Wang, Lin; Lei, Yan; Hu, Tao; Zhang, Fei-Long; Cho, Chi-Hin; To, Kenneth K.W.; European Journal of Medicinal Chemistry; vol. 101; (2015); p. 560 - 572; Art.No: 7976, View in Reaxys

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11a

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5; 1

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Patent; ATOMIC ENERGY COUNCIL-INSTITUTE OF NUCLEAR ENERGY RESEARCH; CHANG, YU; LEE, CHING-YUN; CHIANG, TSUNG-HSIEN; HSU, CHENG-FANG; US2015/252009; (2015); (A1) English, View in Reaxys

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Ex-17

10a

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S-1a

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5; 21

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Senadi, Gopal Chandru; Hu, Wan-Ping; Hsiao, Jia-Shing; Vandavasi, Jaya Kishore; Chen, Chung-Yu; Wang, Jeh-Jeng; Organic Letters; vol. 14; nb. 17; (2012); p. 4478 - 4481, View in Reaxys

1a; 1-1

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20.4

Patent; BIOGEN IDEC MA INC.; ERLANSON, Daniel, A.; MARCOTTE, Doug; KUMARAVEL, Gnanasambandam; FAN, Junfa; WANG, Deping; CUERVO, Julio, H.; SILVIAN, Laura; POWELL, Noel; BUI, Minna; HOPKINS, Brian, T.; TAVERAS, Art; GUAN, Bing; CONLON, Patrick; ZHONG, Min; JENKINS, Tracy, J.; SCOTT, Daniel; SUNESIS PHARMACEUTICALS, INC.; LUGOVSKOY, Alexey, A.; WO2011/29046; (2011); (A1) English, View in Reaxys

Patent; RESVERLOGIX CORP.; HANSEN, C., Henrik; WO2010/79431; (2010); (A2) English, View in Reaxys

V(i)

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67A

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Yee, Ying K.; Tebbe, Anne Louise; Linebarger, Jared H.; Beight, Douglas W.; Craft, Trelia J.; Gifford-Moore, Donetta; Goodson Jr., Theodore; Herron, David K.; Klimkowski, Valentine J.; Kyle, Jeffrey A.; Sawyer, J. Scott; Smith, Gerald F.; Tinsley, Jennifer M.; Towner, Richard D.; Weir, Leonard; Wiley, Michael R.; Journal of Medicinal Chemistry; vol. 43; nb. 5; (2000); p. 873 - 882, View in Reaxys; Chen, Grace Shiahuy; Bhagwat, Bhalchandra V.; Liao, Pei-Yin; Chen, Hui-Ting; Lin, Shwu-Bin; Chern, Ji-Wang; Bioorganic and Medicinal Chemistry Letters; vol. 17; nb. 6; (2007); p. 1769 - 1772, View in Reaxys; Bijukumar; Maloyesh; Sampat; Bhirud; Rajendra; Synthetic Communications; vol. 38; nb. 11; (2008); p. 1718 - 1724, View in Reaxys

1 (R1=H)

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b-8

Patent; BAYER CROPSCIENCE AG; WO2008/31507; (2008); (A2) English, View in Reaxys

2, R1=R2=H

Clark, Rachel L.; Carter, Katharine C.; Mullen, Alexander B.; Coxon, Geoffrey D.; Owusu-Dapaah, George; McFarlane, Emma; Duong Thi, M. Dao; Grant, M. Helen; Tettey, Justice N.A.; Mackay, Simon P.; Bioorganic and Medicinal Chemistry Letters; vol. 17; nb. 3; (2007); p. 624 - 627, View in Reaxys

1 (R1=R2=H)

Hunt, David A.; Organic Preparations and Procedures International; vol. 39; nb. 1; (2007); p. 93 - 96, View in Reaxys

educt to 5

Walker, Steven J.; Hart, David J.; Tetrahedron Letters; vol. 48; nb. 35; (2007); p. 6214 - 6216, View in Reaxys

educt to 7b

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64a

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6,R=H

Tedesco, Rosanna; Shaw, Antony N.; Bambal, Ramesh; Chai, Deping; Concha, Nestor O.; Darcy, Michael G.; Dhanak, Dashyant; Fitch, Duke M.; Gates, Adam; Gerhardt, Warren G.; Halegoua, Dina L.; Han, Chao; Hofmann, Glenn A.; Johnston, Victor K.; Kaura, Arun C.; Liu, Nannan; Keenan, Richard M.; Lin-Goerke, Juili; Sarisky, Robert T.; Wiggall, Kenneth J.; Zimmerman, Michael N.; Duffy, Kevin J.; Journal of Medicinal Chemistry; vol. 49; nb. 3; (2006); p. 971 - 983, View in Reaxys

R=H

Hartman, Rosemarie F.; Rose, Seth D.; Journal of Organic Chemistry; vol. 71; nb. 17; (2006); p. 6342 - 6350, View in Reaxys

Goodell, John R.; Puig-Basagoiti, Francesc; Forshey, Brett M.; Shi, Pei-Yong; Ferguson, David M.; Journal of Medicinal Chemistry; vol. 49; nb. 6; (2006); p. 2127 - 2137, View in Reaxys

18b

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AA1

Patent; JANSSEN PHARMACEUTICA, N.V.; WO2006/49984; (2006); (A2) English, View in Reaxys

scheme1,2 start

Salehi, Peyman; Dabiri, Minoo; Zolfigol, Mohammad Ali; Baghbanzadeh, Mostafa; Tetrahedron Letters; vol. 46; nb. 41; (2005); p. 7051 - 7053, View in Reaxys

4, R=H

Vasudevan, Anil; LaMarche, Matthew J.; Blackburn, Christopher; Che, Jennifer Lee; Luchaco-Cullis, Courtney A.; Lai, Sujen; Marsilje, Thomas H.; Patane, Michael A.; Souers, Andrew J.; Wodka, Derek; Geddes, Bradley; Chen, Sumiao; Brodjian, Seven; Falls, Doug H.; Dayton, Brian D.; Bush, Eugene; Brune, Michael; Shapiro, Robin D.; Marsh, Kennan C.; Hernandez, Lisa E.; Sham, Hing L.; Collins, Christine A.; Kym, Philip R.; Bioorganic and Medicinal Chemistry Letters; vol. 15; nb. 19; (2005); p. 4174 - 4179, View in Reaxys

Vaisburg, Arkadii; Bernstein, Naomy; Frechette, Sylvie; Allan, Martin; Abou-Khalil, Elie; Leit, Silvana; Moradei, Oscar; Bouchain, Giliane; Wang, James; Woo, Soon Hyung; Fournel, Marielle; Yan, Pu T.; Trachy-Bourget, Marie-Claude; Kalita, Ann; Beaulieu, Carole; Li, Zuomei; MacLeod, A. Robert; Besterman, Jeffrey M.; Delorme, Daniel; Bioorganic and Medicinal Chemistry Letters; vol. 14; nb. 1; (2004); p. 283 - 287, View in Reaxys

8 (R1=H)

Peukert, Stefan; Brendel, Joachim; Pirard, Bernard; Struebing, Carsten; Kleemann, Heinz-Werner; Boehme, Thomas; Hemmerle, Horst; Bioorganic and Medicinal Chemistry Letters; vol. 14; nb. 11; (2004); p. 2823 - 2827, View in Reaxys

educt to 1,2,9,10

Escalante, Jaime; Flores, Patricia; Priego, Jaime M.; Heterocycles; vol. 63; nb. 9; (2004); p. 2019 - 2032, View in Reaxys

Kadnikov, Dmitry V.; Larock, Richard C.; Journal of Organic Chemistry; vol. 69; nb. 20; (2004); p. 6772 - 6780, View in Reaxys

Copyright ÂŠ 2018 Elsevier Life Sciences IP Limited except certain content provided by third parties. Reaxys is a trademark of Elsevier Life Sciences IP Limited.

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Patent; BAYER CROPSCIENCE AKTIENGESELLSCHAFT; WO2004/2969; (2004); (A1) German, View in Reaxys

educt 1 to 1

Zhang, Wei; Chen, Christine Hiu-Tung; Nagashima, Tadamichi; Tetrahedron Letters; vol. 44; nb. 10; (2003); p. 2065 - 2068, View in Reaxys

Azizian, Javad; Mohammadi, Ali A.; Karimi, Ali R.; Synthetic Communications; vol. 33; nb. 3; (2003); p. 415 - 420, View in Reaxys

Lopez; Arias; Chan; Clarke; Elworthy; Ford; Guzman; Jaime-Figueroa; Jasper; Morgans Jr.; Padilla; Perez-Medrano; Quintero; Romero; Sandoval; Smith; Williams; Blue; Bioorganic and Medicinal Chemistry Letters; vol. 13; nb. 11; (2003); p. 1873 - 1878, View in Reaxys

starting to 6

Ho, Tong-Ing; Chen, Wen-Shiong; Hsu, Chi-Wei; Tsai, Yeun-Min; Fang, Jim-Min; Heterocycles; vol. 57; nb. 8; (2002); p. 1501 - 1506, View in Reaxys

Reddy; Reddy, P. Pratap; Vasantha; Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry; vol. 41; nb. 9; (2002); p. 1950 - 1952, View in Reaxys

1. interm. to 3

Huang, Junmin; Chen, Ruyu; Heteroatom Chemistry; vol. 12; nb. 2; (2001); p. 97 - 101, View in Reaxys

1, X=H

Santagada, Vincenzo; Perissutti, Elisa; Fiorino, Ferdinando; Vivenzio, Beniamino; Caliendo, Giuseppe; Tetrahedron Letters; vol. 42; nb. 12; (2001); p. 2397 - 2400, View in Reaxys

Rogister, Francoise; Laeckmann, Didier; Plasman, Pierre-Olivier; Van Eylen, Francoise; Ghyoot, Marianne; Maggetto, Carine; Liegeois, Jean-Francois; Geczy, Joseph; Herchuelz, Andre; Delarge, Jacques; Masereel, Bernard; European Journal of Medicinal Chemistry; vol. 36; nb. 7-8; (2001); p. 597 - 614, View in Reaxys

4 (X = H)

Yang; Kaplan; Tetrahedron Letters; vol. 41; nb. 36; (2000); p. 7005 - 7008, View in Reaxys

Suna; Trapencieris; Chemistry of Heterocyclic Compounds; vol. 36; nb. 3; (2000); p. 287 - 300, View in Reaxys

5-III

Chandrasekhar, Sosale; Gopalan, Srinivasa; Journal of Chemical Research, Miniprint; nb. 11; (2000); p. 1237 - 1256, View in Reaxys

Wiley, Michael R.; Weir, Leonard C.; Briggs, Steven; Bryan, Nancy A.; Buben, John; Campbell, Charles; Chirgadze, Nickolay Y.; Conrad, Richard C.; Craft, Trelia J.; Ficorilli, James V.; Franciskovich, Jeffry B.; Froelich, Larry L.; Gifford-Moore, Donetta S.; Goodson Jr., Theodore; Herron, David K.; Klimkowski, Valentine J.; Kurz, Kenneth D.; Kyle, Jeffery A.; Masters, John J.; Ratz, Andrew M.; Milot, Guy; Shuman, Robert T.; Smith, Tommy; Smith, Gerald F.; Tebbe, Ann Louise; Tinsley, Jennifer M.; Towner, Richard D.; Wilson, Alexander; Yee, Ying K; Journal of Medicinal Chemistry; vol. 43; nb. 5; (2000); p. 883 - 899, View in Reaxys

precursor of 11

Ma, Zhong-Ze; Hano, Yoshio; Nomura, Taro; Chen, Ying-Jie; Heterocycles; vol. 51; nb. 8; (1999); p. 1883 - 1889, View in Reaxys

isatoic anhydride

Emadi-Khiav; Pearce; European Journal of Pharmacology; vol. 295; nb. 2-3; (1996); p. 243 - 252, View in Reaxys

Patent-Specific Data (6) Location in Patent References Patent; Shaanxi University of Science and Technology; Zhang Jin; Cheng Pei; Ma Yangmin; Liu Jia; Ma Yuqiang; (27 pag.); CN106478526; (2017); (A) Chinese, View in Reaxys Page/Page column

Patent; PIERRE FABRE MEDICAMENT; Dupont-Passelaigue, Elisabeth; Le Roy, Isabelle; Pignier, Christophe; US2013/172326; (2013); (A1) English, View in Reaxys; Patent; Sinochem Corporation; Shenyang Research Institute of Chemical Industry Co., Ltd.; REN, Lanhui; LIU, Changling; WANG, Lizeng; LI, Zhinian; SUN, Xufeng; LAN, Jie; WU, Qiang; CHI, Huiwei; EP2636669; (2013); (A1) English, View in Reaxys; Patent; BIO IMAGING KOREA CO., LTD.; Lee, Byung Chul; Moon, Byung Seok; Kim, Ji Sun; US2014/81018; (2014); (A1) English, View in Reaxys; Patent; Bio Imaging Korea Co., Ltd.; LEE, Byung Chul; MOON, Byung Seok; KIM, Ji Sun; EP2719387; (2014); (A1) English, View in Reaxys; Patent; The Procter and Gamble Company; GARDLIK, John Michael; PATTEN, Monica Jo; GARRETT, Garry Steven; MURPHY, Bryan Patrick; US2014/121414; (2014); (A1) English, View in Reaxys; Patent; ACTELION PHARMACEUTICALS LTD.; Hubschwerlen, Christian; Rueedi, Georg; Surivet, Jean-Philippe; Zumbrunn Acklin, Cornelia; US2014/171425; (2014); (A1) English, View in Reaxys; Patent; Consejo Superior De Investigaciones Científicas (CSIC); MARTÍNEZ GIL, Ana; GIL AYUSO-GONTÁN, Carmen; PALOMO RUIZ, Valle; PEREZ MARTÍN, Concepción; PÉREZ FERNÁNDEZ, Daniel I.; REYES RODRÍGUEZ, Julio Alberto; EP2769720; (2014); (A1) English, View in Reaxys; Patent; re: Viral Ltd; Cockerill, Stuart; Pilkington, Christopher; Lumley, James; Angell, Richard; Mathews, Neil; US2014/308282; (2014); (A1) English, View in Reaxys; Patent; Batt, Douglas G.; Bertrand, Myra Beaudoin; Delucca, George; Galella, Michael A.; Ko, Soo Sung; Langevine, Charles M.; Liu, Qingjie; Shi, Qing; Srivastava, Anurag S.; Tino, Joseph A.; Watterson, Scott Hunter; US2014/378475; (2014); (A1) English, View in Reaxys; Patent; Consejo Superior de Investigaciones Cientificas (CSIC); Martinez Gil, Ana; Ayuso-Gontan, Carmen Gil; Palomo Ruiz, Valle; Perez Martin, Concepcion; Perez Fernandez, Daniel I.; Reyes Rodriguez, Julio Alberto; US2015/57311; (2015); (A1) English, View in Reaxys; Patent; INNOVIMMUNE BIOTHERAPEUTICS, INC.; Gaweco, Anderson; Walker, John; Monahan, Joseph B.; Cubbage, Jerry W.; Carroll, Jeffery; US2015/65480; (2015); (A1) English, View in Reaxys

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Patent; THE UNIVERSITY OF TOKYO; NIPPON STEEL & SUMITOMO METAL CORPORATION; KOBAYASHI, SHU; YOO, WOO-JIN; IMAIZUMI, TAKAKI; DONOMAE, HITOSHI; YAMANE, NORIYUKI; (15 pag.); JP2015/172008; (2015); (A) Japanese, View in Reaxys Patent; COUNCIL OF SCIENTIFIC AND INDUSTRIAL RESEARCH; US2010/228023; (2010); (A1) English, View in Reaxys Patent; ROTTA RESEARCH LABORATORIUM S.p.A.; WO2004/13087; (2004); (A1) English, View in Reaxys Patent; AVANIR PHARMACEUTICALS; WO2004/74218; (2004); (A2) English, View in Reaxys Druglikeness (1) 1 of 1

LogP

1.012

H Bond Donors

H Bond Acceptors

Rotatable Bonds

TPSA

55.4

Lipinski Number

Veber Number

Related Structure (2) Related Structure References Nach Ausweis des Kashino et al.; Acta Crystallographica; vol. 34; (1978); p. 2191,2193, View in Reaxys Roentgen-Diagramms liegt in den Kristallen das OxoTautomere vor. Constitution.

Erdmann; Chemische Berichte; vol. 32; (1899); p. 2195, View in Reaxys

Derivative (1) Comment (Derivative)

References

potassium salt; Fur- Mohr; Journal fuer Praktische Chemie (Leipzig); vol. <2> 79; (1909); p. 295,320, View in Reaxys ther Data see Handbook (Related structure) Melting Point (39) 1 of 39

Melting Point [°C]

176.6 - 179.2

Location

supporting information

Wehle, Sarah; Espargaró, Alba; Sabaté, Raimon; Decker, Michael; Tetrahedron; vol. 72; nb. 20; (2016); p. 2535 - 2543, View in Reaxys 2 of 39

Melting Point [°C]

231.3 - 232.2

Yu, Lei; Ye, Jianqing; Zhang, Xu; Ding, Yuanhua; Xu, Qing; Catalysis Science and Technology; vol. 5; nb. 10; (2015); p. 4830 - 4838, View in Reaxys 3 of 39

Melting Point [°C]

205 - 207

Gao, Sha; Chen, Ming; Zhao, Mi-Na; Du, Wei; Ren, Zhi-Hui; Wang, Yao-Yu; Guan, Zheng-Hui; Journal of Organic Chemistry; vol. 79; nb. 9; (2014); p. 4196 - 4200, View in Reaxys 4 of 39

Melting Point [°C]

239 - 240

Location

Paragraph 0214

Patent; SHENYANG RESEARCH INSTITUTE OF CHEMICAL INDUSTRY CO., LTD.; SINOCHEM CORPORATION; Liu, Changling; Wang, Lizeng; Li, Zhinian; Sun, Xufeng; Lan, Jie; Ren, Lanhui; Wu, Qiang; Chi, Huiwei; US2013/225585; (2013); (A1) English, View in Reaxys 5 of 39

Melting Point [°C]

218

Solvent (Melting Point)

ethanol

Zheng, Chunling; Yuan, Ailin; Zhang, Zhengyu; Shen, Hong; Bai, Shuyuan; Wang, Haibo; Journal of Fluorescence; vol. 23; nb. 4; (2013); p. 785 - 791, View in Reaxys 6 of 39

Melting Point [°C]

239 - 240

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Location

Paragraph 0126

Patent; Sinochem Corporation; Shenyang Research Institute of Chemical Industry Co., Ltd.; REN, Lanhui; LIU, Changling; WANG, Lizeng; LI, Zhinian; SUN, Xufeng; LAN, Jie; WU, Qiang; CHI, Huiwei; EP2636669; (2013); (A1) English, View in Reaxys 7 of 39

Melting Point [°C]

235 - 237

Brzozowski, Zdzislaw; Slawinski, Jaroslaw; Journal of Heterocyclic Chemistry; vol. 50; nb. 5; (2013); p. 1099 - 1107, View in Reaxys 8 of 39

Melting Point [°C]

234 - 238

Location

supporting information

Darras, Fouad H.; Kling, Beata; Heilmann, Jörg; Decker, Michael; ACS Medicinal Chemistry Letters; vol. 3; nb. 11; (2012); p. 914 - 919, View in Reaxys 9 of 39

Melting Point [°C]

243 - 245

Solvent (Melting Point)

ethanol

Al-Jalal, Nader; Al-Awadi, Nouria A.; Ibrahim, Maher R.; Elnagdi, Mohamed H.; Arkivoc; vol. 2011; nb. 10; (2011); p. 288 - 297, View in Reaxys 10 of 39

Melting Point [°C]

232 - 233

Bose, D. Subhas; Chary, M. Venu; Synthesis; nb. 4; (2010); p. 643 - 650; Art.No: Z20909SS, View in Reaxys 11 of 39

Melting Point [°C]

233 - 234

Location

supporting information

Lygin, Alexander V.; De Meijere, Armin; Journal of Organic Chemistry; vol. 74; nb. 12; (2009); p. 4554 - 4559, View in Reaxys 12 of 39

Melting Point [°C]

235 - 240

Barišić; Batistić; Physica Scripta; vol. 1989; nb. T27; (1989); p. 78 - 81, View in Reaxys 13 of 39

Melting Point [°C]

124 - 126

Solvent (Melting Point)

ethanol

Akgun; Hollstein; Hurwitz; Journal of Pharmaceutical Sciences; vol. 77; nb. 9; (1988); p. 735 - 739, View in Reaxys 14 of 39

Melting Point [°C]

252

Solvent (Melting Point)

methanol

Acharya, Baman P.; Rao, Y. Ramachandra; Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry; vol. 26; nb. 1-12; (1987); p. 1133 - 1139, View in Reaxys 15 of 39

Melting Point [°C]

252 - 253

Comment (Melting Point)

Decomposition

Reissenweber, Gernot; Mangold, Dietrich; Angewandte Chemie; vol. 92; nb. 3; (1980); p. 196 - 197, View in Reaxys 16 of 39

Melting Point [°C]

237

Geckeler; Metz; Archiv der Pharmazie (Weinheim, Germany); vol. 312; nb. 10; (1979); p. 842,844, View in Reaxys 17 of 39

Melting Point [°C]

232 - 235

Kozyukov et al.; J. Gen. Chem. USSR (Engl. Transl.); vol. 49; (1979); p. 784,679,680,681, View in Reaxys 18 of 39

Melting Point [°C]

243 - 245

Comment (Melting Point)

Decomp.

Kashino et al.; Acta Crystallographica; vol. 34; (1978); p. 2191,2193, View in Reaxys 19 of 39

Melting Point [°C]

239 - 248

Crabtree,E.V. et al.; Journal of Organic Chemistry; vol. 43; (1978); p. 268 - 272, View in Reaxys 20 of 39

Melting Point [°C]

243 - 245

Patent; Beckwith. Athelstan L. J. (Australien); DE1926475; (1970); Chem.Abstr.; vol. 74; nb. 76430, View in Reaxys; Kashnio et al.; Acta Crystallographica, Section B: Structural Crystallography and Crystal Chemistry; vol. 34; (1978); p. 2191, View in Reaxys

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21 of 39

Melting Point [°C]

241 - 243

Kurita,K. et al.; Journal of Organic Chemistry; vol. 41; (1976); p. 2070 - 2071, View in Reaxys 22 of 39

Melting Point [°C]

246 - 248

Dora-Horvath; Clauder; Acta Chimica Academiae Scientiarum Hungaricae; vol. 84; (1975); p. 93,95, View in Reaxys 23 of 39

Melting Point [°C]

243 - 247

Peet,N.P.; Sunder,S.; Journal of Organic Chemistry; vol. 39; (1974); p. 1931 - 1935, View in Reaxys 24 of 39

Melting Point [°C]

239 - 240

Piskov et al.; Pharmaceutical Chemistry Journal; vol. 7; nb. 6; (1973); p. 340,342,343; Khimiko-Farmatsevticheskii Zhurnal; vol. 7; nb. 6; (1973); p. 8, View in Reaxys 25 of 39

Melting Point [°C]

250 - 252

Washburne,S.S. et al.; Journal of Organic Chemistry; vol. 37; (1972); p. 1738 - 1742, View in Reaxys 26 of 39

Melting Point [°C]

230 - 233

Kricheldorf,H.R.; Chemische Berichte; vol. 103; (1970); p. 3353 - 3355, View in Reaxys 27 of 39

Melting Point [°C]

242

Tohyama et al.; Bulletin of the Chemical Society of Japan; vol. 43; (1970); p. 1246, View in Reaxys 28 of 39

Melting Point [°C]

257 - 258

Solvent (Melting Point)

dioxane

Wagner; Rothe; Pharmazie; vol. 24; (1969); p. 513,520, View in Reaxys 29 of 39

Melting Point [°C]

243 - 245

Solvent (Melting Point)

dioxane

Beckwith; Hickman; Journal of the Chemical Society [Section] C: Organic; (1968); p. 2756, View in Reaxys 30 of 39

Melting Point [°C]

242 - 243

Solvent (Melting Point)

dioxane

Iwakura,Y. et al.; Journal of Organic Chemistry; vol. 31; (1966); p. 142 - 146, View in Reaxys 31 of 39

Melting Point [°C]

240 - 243

Solvent (Melting Point)

ethanol

Ben-Ishai; Katchalski; Journal of the American Chemical Society; vol. 74; (1952); p. 3688, View in Reaxys 32 of 39

Solvent (Melting Point)

ethanol

Comment (Melting Point)

Decomp.at:243 degreeC.

Wagner; Fegley; Organic Syntheses; vol. 27; (1947); p. 45, View in Reaxys 33 of 39

Solvent (Melting Point)

dioxane

Comment (Melting Point)

Decomp.at:243 degreeC.

Wagner; Fegley; Organic Syntheses; vol. 27; (1947); p. 45, View in Reaxys 34 of 39

Melting Point [°C]

252 - 253

Comment (Melting Point)

Decomp.

Freundler; Bulletin de la Societe Chimique de France; vol. <3> 31; (1904); p. 882, View in Reaxys 35 of 39

Solvent (Melting Point)

ethanol

P.Groth, Chemische Krystallographie 5.Teil <Leipzig 1919> S. 565, View in Reaxys; Fock; Chemische Berichte; vol. 33; (1900); p. 27, View in Reaxys 36 of 39

Solvent (Melting Point)

acetic acid

P.Groth, Chemische Krystallographie 5.Teil <Leipzig 1919> S. 565, View in Reaxys; Fock; Chemische Berichte; vol. 33; (1900); p. 27, View in Reaxys 37 of 39

Solvent (Melting Point)

acetone

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P.Groth, Chemische Krystallographie 5.Teil <Leipzig 1919> S. 565, View in Reaxys; Fock; Chemische Berichte; vol. 33; (1900); p. 27, View in Reaxys 38 of 39

Melting Point [°C]

233 - 235

Comment (Melting Point)

Decomp.

Niementowski; Rozanski; Chemische Berichte; vol. 22; (1889); p. 1673,1674, View in Reaxys 39 of 39

Melting Point [°C]

230

Comment (Melting Point)

Decomp.

Friedlaender; Wleuegel; Chemische Berichte; vol. 16; (1883); p. 2229, View in Reaxys; Kolbe; Journal fuer Praktische Chemie (Leipzig); vol. <2> 30; (1884); p. 474, View in Reaxys Density (1) 1 of 1

Density [g·cm-3]

1.55

Type (Density)

crystallographic

Kashino et al.; Acta Crystallographica; vol. 34; (1978); p. 2191,2193, View in Reaxys Chromatographic Data (2) Chromatographic Location data

References

TLC (Thin layer chromatography)

supporting informa- Wehle, Sarah; Espargaró, Alba; Sabaté, Raimon; Decker, Michael; Tetrahedron; vol. 72; nb. tion 20; (2016); p. 2535 - 2543, View in Reaxys

HPLC (High performance liquid chromatography)

supporting informa- Witkos̈, Katarzyna; Lech, Katarzyna; Jarosz, MacIej; Journal of Mass Spectrometry; vol. 50; tion nb. 11; (2015); p. 1245 - 1251, View in Reaxys

Crystal Phase (2) Description (Crystal Phase)

Comment (Crystal Phase)

References

Crystal structure determination

Roentgen-Diagramm.

Kashino et al.; Acta Crystallographica; vol. 34; (1978); p. 2191,2193, View in Reaxys

Crystal structure determination

Kashnio et al.; Acta Crystallographica, Section B: Structural Crystallography and Crystal Chemistry; vol. 34; (1978); p. 2191, View in Reaxys

Crystal Property Description (12) Colour & Other Location Properties

References

green

Page/Page column 44

white

supporting informa- Huan, Uozhen; Klin, Beata; Darras, Fouad H.; Heilmann, Jör; Decker, Michael; European tion Journal of Medicinal Chemistry; vol. 81; (2014); p. 15 - 21, View in Reaxys; Huang, Guozheng; Roos, Dominika; Stadtmüller, Patricia; Decker, Michael; Tetrahedron Letters; vol. 55; nb. 26; (2014); p. 3607 - 3609, View in Reaxys; Wehle, Sarah; Espargaró, Alba; Sabaté, Raimon; Decker, Michael; Tetrahedron; vol. 72; nb. 20; (2016); p. 2535 - 2543, View in Reaxys

Patent; THE REGENTS OF THE UNIVERSITY OF CALIFORNIA; UNITED STATES GOVERNMENT, REPRESENTED BY THE DEPARTMENT OF VETERANS AFFAIRS; GERA, Joseph, F.; LICHTENSTEIN, Alan; JUNG, Michael, E.; LEE, Jihye; HOLMES, Brent; BENAVIDES-SERRATO, Angelica; (94 pag.); WO2017/192665; (2017); (A1) English, View in Reaxys

yellow

Yu, Lei; Ye, Jianqing; Zhang, Xu; Ding, Yuanhua; Xu, Qing; Catalysis Science and Technology; vol. 5; nb. 10; (2015); p. 4830 - 4838, View in Reaxys

white

Zheng, Chunling; Yuan, Ailin; Zhang, Zhengyu; Shen, Hong; Bai, Shuyuan; Wang, Haibo; Journal of Fluorescence; vol. 23; nb. 4; (2013); p. 785 - 791, View in Reaxys; Gao, Sha; Chen, Ming; Zhao, Mi-Na; Du, Wei; Ren, Zhi-Hui; Wang, Yao-Yu; Guan, Zheng-Hui; Journal of Organic Chemistry; vol. 79; nb. 9; (2014); p. 4196 - 4200, View in Reaxys

white

Paragraph 0214

white

Paragraph 0126

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beige

supporting informa- Darras, Fouad H.; Kling, Beata; Heilmann, Jörg; Decker, Michael; ACS Medicinal Chemistry tion Letters; vol. 3; nb. 11; (2012); p. 914 - 919, View in Reaxys

colourless

Al-Jalal, Nader; Al-Awadi, Nouria A.; Ibrahim, Maher R.; Elnagdi, Mohamed H.; Arkivoc; vol. 2011; nb. 10; (2011); p. 288 - 297, View in Reaxys

white

Bose, D. Subhas; Chary, M. Venu; Synthesis; nb. 4; (2010); p. 643 - 650; Art.No: Z20909SS, View in Reaxys

colourless

supporting informa- Lygin, Alexander V.; De Meijere, Armin; Journal of Organic Chemistry; vol. 74; nb. 12; (2009); tion p. 4554 - 4559, View in Reaxys

brown

Patent; TEMSA International Inc.; EP1806345; (2007); (A1) English, View in Reaxys

Tafeln

P.Groth, Chemische Krystallographie 5.Teil <Leipzig 1919> S. 565, View in Reaxys; Fock; Chemische Berichte; vol. 33; (1900); p. 27, View in Reaxys

Crystal System (1) Crystal System References monoclinic

Kashino et al.; Acta Crystallographica; vol. 34; (1978); p. 2191,2193, View in Reaxys

Decomposition (1) 1 of 1

Decomposition [°C]

238 - 242

Solvent (Decomposition)

ethanol

Klenov; Churakov; Anikin; Strelenko; Fedyanin; Lyssenko; Tartakovsky; Russian Chemical Bulletin; vol. 57; nb. 3; (2008); p. 638 - 643, View in Reaxys Dissociation Exponent (2) 1 of 2

Dissociation Exponent (pK)

8.25

Dissociation Group

Temperature (Dissociation Exponent) [°C]

Solvent (Dissociation Exponent)

H2O

Method (Dissociation Exponent)

spectrophotometric

Type (Dissociation Exponent)

a1/apparent

Hegarty, Anthony F.; Ahern, E. Paul; Frost, Leo N.; Hegarty, Con N.; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); (1990); p. 1935 - 1941, View in Reaxys 2 of 2

Comment (Dissociation Exponent)

(pk')pK(a)

Crabtree,E.V. et al.; Journal of Organic Chemistry; vol. 43; (1978); p. 268 - 272, View in Reaxys Electrochemical Behaviour (1) Description (Elec- References trochemical Behaviour) Thermodynamic parameters for dissociation / protonation

Enthalpy of Formation (1) Enthalpy of Forma- Temperature (Ention [Jmol-1] thalpy of Formation) [°C] 521800

24.99

Enthalpy of Sublimation (1) Enthalpy of Subli- Temperature (Enmation [Jmol-1] thalpy of Sublimation) [°C]

References

Matos, M. Agostinha R.; Miranda, Margarida S.; Morals, Victor M.F.; Liebman, Joel F.; Organic and Biomolecular Chemistry; vol. 1; nb. 14; (2003); p. 2566 - 2571, View in Reaxys References

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151200

24.99

Matos, M. Agostinha R.; Miranda, Margarida S.; Morals, Victor M.F.; Liebman, Joel F.; Organic and Biomolecular Chemistry; vol. 1; nb. 14; (2003); p. 2566 - 2571, View in Reaxys

Further Information (4) Description (FurReferences ther Information) Further information Chan; Crow; Australian Journal of Chemistry; vol. 22; (1969); p. 2497,2499, View in Reaxys Further information Bunnett; Neff; Journal of the American Chemical Society; vol. 88; (1966); p. 4001,4002, View in Reaxys Further information Sohar; Acta Chimica Academiae Scientiarum Hungaricae; vol. 40; (1964); p. 317,319, View in Reaxys Further information Lempert; Doleschall; Tetrahedron Letters; (1963); p. 781,782, View in Reaxys Interatomic Distances and Angles (1) Description Comment (Interatomic Distances and Angles) Interatomic distances and angles

(Roentgen-Diagramm).

References

Kashino et al.; Acta Crystallographica; vol. 34; (1978); p. 2191,2193, View in Reaxys

Solubility (MCS) (1) 1 of 1

Solvent (Solubility (MCS))

acetone

Comment (Solubility (MCS))

1 part(s) of substance.dissolves in:23 parts of solvent.in boiling solvent.

Kolbe; Journal fuer Praktische Chemie (Leipzig); vol. <2> 30; (1884); p. 474, View in Reaxys NMR Spectroscopy (24) 1 of 24

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

dimethylsulfoxide-d6

Frequency (NMR Spectro- 500 scopy) [MHz] Original Text (NMR Spec- NMR (DMSO-d6, 500 MHz) δ 11.71 (s, 1H), 7.89 (d, J = 7.5 Hz, 1H), 7.72 (t, J = 7.5 Hz, 1H), 7.23 troscopy) (t, J= 7.5 Hz, 1H), 7.13 (d, J = 8.0 Hz, 1H) ppm Location

Page/Page column 44

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

dimethylsulfoxide-d6

Frequency (NMR Spectro- 125 scopy) [MHz] Original Text (NMR Spectroscopy)

13C

Location

Page/Page column 44

NMR (DMSO-d6, 125 MHz) δ 160.4, 147.6, 141.9, 137.4, 129.4, 124.0, 115.8, 110.8 ppm

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3 of 24

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

dimethylsulfoxide-d6

Temperature (NMR Spectroscopy) [°C]

26.84

Frequency (NMR Spectro- 400 scopy) [MHz] Location

supporting information

Wehle, Sarah; Espargaró, Alba; Sabaté, Raimon; Decker, Michael; Tetrahedron; vol. 72; nb. 20; (2016); p. 2535 - 2543, View in Reaxys 4 of 24

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

dimethylsulfoxide-d6

Frequency (NMR Spectro- 600 scopy) [MHz] Yu, Lei; Ye, Jianqing; Zhang, Xu; Ding, Yuanhua; Xu, Qing; Catalysis Science and Technology; vol. 5; nb. 10; (2015); p. 4830 - 4838, View in Reaxys 5 of 24

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

dimethylsulfoxide-d6

Frequency (NMR Spectro- 400 scopy) [MHz] Yu, Lei; Ye, Jianqing; Zhang, Xu; Ding, Yuanhua; Xu, Qing; Catalysis Science and Technology; vol. 5; nb. 10; (2015); p. 4830 - 4838, View in Reaxys 6 of 24

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

dimethylsulfoxide-d6

Frequency (NMR Spectro- 150 scopy) [MHz] Yu, Lei; Ye, Jianqing; Zhang, Xu; Ding, Yuanhua; Xu, Qing; Catalysis Science and Technology; vol. 5; nb. 10; (2015); p. 4830 - 4838, View in Reaxys 7 of 24

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

dimethylsulfoxide-d6

Frequency (NMR Spectro- 400 scopy) [MHz] Location

supporting information

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Gao, Sha; Chen, Ming; Zhao, Mi-Na; Du, Wei; Ren, Zhi-Hui; Wang, Yao-Yu; Guan, Zheng-Hui; Journal of Organic Chemistry; vol. 79; nb. 9; (2014); p. 4196 - 4200, View in Reaxys 8 of 24

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

dimethylsulfoxide-d6

Frequency (NMR Spectro- 100 scopy) [MHz] Location

supporting information

Gao, Sha; Chen, Ming; Zhao, Mi-Na; Du, Wei; Ren, Zhi-Hui; Wang, Yao-Yu; Guan, Zheng-Hui; Journal of Organic Chemistry; vol. 79; nb. 9; (2014); p. 4196 - 4200, View in Reaxys 9 of 24

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

dimethylsulfoxide-d6

Frequency (NMR Spectro- 400 scopy) [MHz] Location

supporting information

Huang, Guozheng; Roos, Dominika; Stadtmüller, Patricia; Decker, Michael; Tetrahedron Letters; vol. 55; nb. 26; (2014); p. 3607 - 3609, View in Reaxys 10 of 24

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 400 scopy) [MHz] Location

supporting information

Huan, Uozhen; Klin, Beata; Darras, Fouad H.; Heilmann, Jör; Decker, Michael; European Journal of Medicinal Chemistry; vol. 81; (2014); p. 15 - 21, View in Reaxys 11 of 24

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

dimethyl sulfoxide

Frequency (NMR Spectro- 101 scopy) [MHz] Location

supporting information

Huan, Uozhen; Klin, Beata; Darras, Fouad H.; Heilmann, Jör; Decker, Michael; European Journal of Medicinal Chemistry; vol. 81; (2014); p. 15 - 21, View in Reaxys 12 of 24

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

dimethylsulfoxide-d6

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Frequency (NMR Spectro- 300 scopy) [MHz] Zheng, Chunling; Yuan, Ailin; Zhang, Zhengyu; Shen, Hong; Bai, Shuyuan; Wang, Haibo; Journal of Fluorescence; vol. 23; nb. 4; (2013); p. 785 - 791, View in Reaxys 13 of 24

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

dimethylsulfoxide-d6

Frequency (NMR Spectro- 500 scopy) [MHz] Location

supporting information

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Coupling Nuclei

Solvents (NMR Spectroscopy)

dimethylsulfoxide-d6

Frequency (NMR Spectro- 300 scopy) [MHz] Location

supporting information

Darras, Fouad H.; Kling, Beata; Heilmann, Jörg; Decker, Michael; ACS Medicinal Chemistry Letters; vol. 3; nb. 11; (2012); p. 914 - 919, View in Reaxys 15 of 24

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

chloroform-d1; dimethylsulfoxide-d6

Frequency (NMR Spectro- 200 scopy) [MHz] Bose, D. Subhas; Chary, M. Venu; Synthesis; nb. 4; (2010); p. 643 - 650; Art.No: Z20909SS, View in Reaxys 16 of 24

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

dimethylsulfoxide-d6

Frequency (NMR Spectro- 300 scopy) [MHz] Location

supporting information

Lygin, Alexander V.; De Meijere, Armin; Journal of Organic Chemistry; vol. 74; nb. 12; (2009); p. 4554 - 4559, View in Reaxys 17 of 24

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

13C

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Solvents (NMR Spectroscopy)

dimethylsulfoxide-d6

Frequency (NMR Spectro- 75.5 scopy) [MHz] Location

supporting information

Lygin, Alexander V.; De Meijere, Armin; Journal of Organic Chemistry; vol. 74; nb. 12; (2009); p. 4554 - 4559, View in Reaxys 18 of 24

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

dimethylsulfoxide-d6

Frequency (NMR Spectro- 300.1 scopy) [MHz] Klenov; Churakov; Anikin; Strelenko; Fedyanin; Lyssenko; Tartakovsky; Russian Chemical Bulletin; vol. 57; nb. 3; (2008); p. 638 - 643, View in Reaxys 19 of 24

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

dimethylsulfoxide-d6

Frequency (NMR Spectro- 75.5 scopy) [MHz] Klenov; Churakov; Anikin; Strelenko; Fedyanin; Lyssenko; Tartakovsky; Russian Chemical Bulletin; vol. 57; nb. 3; (2008); p. 638 - 643, View in Reaxys 20 of 24

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

dimethylsulfoxide-d6

Frequency (NMR Spectro- 300 scopy) [MHz] Guetschow, Michael; Journal of Organic Chemistry; vol. 64; nb. 14; (1999); p. 5109 - 5115, View in Reaxys 21 of 24

Nucleus (NMR Spectroscopy)

Coupling Nuclei

Solvents (NMR Spectroscopy)

dimethylsulfoxide-d6

Frequency (NMR Spectro- 300 scopy) [MHz] Guetschow, Michael; Journal of Organic Chemistry; vol. 64; nb. 14; (1999); p. 5109 - 5115, View in Reaxys 22 of 24

Description (NMR Spectroscopy)

NMR

Barišić; Batistić; Physica Scripta; vol. 1989; nb. T27; (1989); p. 78 - 81, View in Reaxys 23 of 24

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

17O

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Solvents (NMR Spectroscopy)

acetonitrile

Temperature (NMR Spectroscopy) [°C]

Vasquez, P. C.; Boykin, D. W.; Baumstark, A. L.; Magnetic Resonance in Chemistry; vol. 24; (1986); p. 409 - 414, View in Reaxys 24 of 24

Description (NMR Spectroscopy)

Linewidth of NMR absorption

Vasquez, P. C.; Boykin, D. W.; Baumstark, A. L.; Magnetic Resonance in Chemistry; vol. 24; (1986); p. 409 - 414, View in Reaxys IR Spectroscopy (9) 1 of 9

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

potassium bromide

Yu, Lei; Ye, Jianqing; Zhang, Xu; Ding, Yuanhua; Xu, Qing; Catalysis Science and Technology; vol. 5; nb. 10; (2015); p. 4830 - 4838, View in Reaxys 2 of 9

Description (IR Spectroscopy)

Bands; Spectrum

Solvent (IR Spectroscopy)

potassium bromide

Patil, Dipak R.; Ingole, Pravin G.; Singh, Kripal; Dalal, Dipak S.; Journal of Inclusion Phenomena and Macrocyclic Chemistry; vol. 76; nb. 3-4; (2013); p. 327 - 332, View in Reaxys 3 of 9

Description (IR Spectroscopy)

Mid IR (MIR); Bands

Solvent (IR Spectroscopy)

potassium bromide

Location

supporting information

Lygin, Alexander V.; De Meijere, Armin; Journal of Organic Chemistry; vol. 74; nb. 12; (2009); p. 4554 - 4559, View in Reaxys 4 of 9

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

KBr

Guetschow, Michael; Journal of Organic Chemistry; vol. 64; nb. 14; (1999); p. 5109 - 5115, View in Reaxys 5 of 9

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

nujol

Comment (IR Spectroscopy)

3250 - 1715 cm**(-1)

Acharya, Baman P.; Rao, Y. Ramachandra; Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry; vol. 26; nb. 1-12; (1987); p. 1133 - 1139, View in Reaxys 6 of 9

Description (IR Spectroscopy)

Ziegler,E.; Sterk,H.; Monatshefte fuer Chemie; vol. 99; (1968); p. 1958 - 1961, View in Reaxys; Washburne,S.S. et al.; Journal of Organic Chemistry; vol. 37; (1972); p. 1738 - 1742, View in Reaxys; Beckwith; Hickman; Journal of the Chemical Society [Section] C: Organic; (1968); p. 2756, View in Reaxys; Geckeler; Metz; Archiv der Pharmazie (Weinheim, Germany); vol. 312; nb. 10; (1979); p. 842,844, View in Reaxys; Manhas; Amin; Rao; Synthesis; vol. No. 5; (1977); p. 309 - 310, View in Reaxys; Patent; Beckwith. Athelstan L. J. (Australien); DE1926475; (1970); Chem.Abstr.; vol. 74; nb. 76430, View in Reaxys; Dora-Horvath; Clauder; Acta Chimica Academiae Scientiarum Hungaricae; vol. 84; (1975); p. 93,95, View in Reaxys 7 of 9

Description (IR Spectroscopy)

Bands

Sohar; Varsanyi; Acta Chimica Academiae Scientiarum Hungaricae; vol. 55; (1968); p. 189, View in Reaxys 8 of 9

Description (IR Spectroscopy)

Spectrum

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Sohar; Acta Chimica Academiae Scientiarum Hungaricae; vol. 40; (1964); p. 317,319, View in Reaxys 9 of 9

Description (IR Spectroscopy)

Spectrum

Comment (IR Spectroscopy)

CO-Valenzschwingungsbanden (CHCl3).

O'Sullivan; Sadler; Journal of the Chemical Society; (1957); p. 2916,2917, View in Reaxys Mass Spectrometry (9) Description (Mass Location Spectrometry)

Comment (Mass Spectrometry)

References

electron impact (EI); spectrum

Yu, Lei; Ye, Jianqing; Zhang, Xu; Ding, Yuanhua; Xu, Qing; Catalysis Science and Technology; vol. 5; nb. 10; (2015); p. 4830 - 4838, View in Reaxys

electrospray ionisation (ESI); liquid chromatography mass spectrometry (LCMS); tandem mass spectrometry; spectrum

Witkos̈, Katarzyna; Lech, Katarzyna; Jarosz, MacIej; Journal of Mass Spectrometry; vol. 50; nb. 11; (2015); p. 1245 - 1251, View in Reaxys

spectrum

Gao, Sha; Chen, Ming; Zhao, Mi-Na; Du, Wei; Ren, Zhi-Hui; Wang, Yao-Yu; Guan, Zheng-Hui; Journal of Organic Chemistry; vol. 79; nb. 9; (2014); p. 4196 - 4200, View in Reaxys

high resolution mass spectrometry (HRMS); electrospray ionisation (ESI); time-offlight mass spectra (TOFMS); spectrum

Gao, Sha; Chen, Ming; Zhao, Mi-Na; Du, Wei; Ren, Zhi-Hui; Wang, Yao-Yu; Guan, Zheng-Hui; Journal of Organic Chemistry; vol. 79; nb. 9; (2014); p. 4196 - 4200, View in Reaxys

ESI (Electrospray ionisation); Spectrum

Bose, D. Subhas; Chary, M. Venu; Synthesis; nb. 4; (2010); p. 643 - 650; Art.No: Z20909SS, View in Reaxys

EI (Electron impact); Spectrum

supporting informa- mol peak tion

Lygin, Alexander V.; De Meijere, Armin; Journal of Organic Chemistry; vol. 74; nb. 12; (2009); p. 4554 - 4559, View in Reaxys

spectrum; positive secondary ions

Hong, Chi-Ming; Tsai, Fong-Chi; Shiea, Jentaie; Analytical Chemistry; vol. 72; nb. 6; (2000); p. 1175 - 1175, View in Reaxys

spectrum; electron impact (EI)

Guetschow, Michael; Journal of Organic Chemistry; vol. 64; nb. 14; (1999); p. 5109 - 5115, View in Reaxys Barišić; Batistić; Physica Scripta; vol. 1989; nb. T27; (1989); p. 78 - 81, View in Reaxys

UV/VIS Spectroscopy (4) 1 of 4

Description (UV/VIS Spectroscopy)

Spectrum

Crabtree,E.V. et al.; Journal of Organic Chemistry; vol. 43; (1978); p. 268 - 272, View in Reaxys 2 of 4

Description (UV/VIS Spectroscopy)

UV/VIS

Dora-Horvath; Clauder; Acta Chimica Academiae Scientiarum Hungaricae; vol. 84; (1975); p. 93,95, View in Reaxys 3 of 4

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

dioxane

Comment (UV/VIS Spectroscopy)

220 - 300 nm

Zentmyer; Wagner; Journal of Organic Chemistry; vol. 14; (1949); p. 967,969, 977, View in Reaxys

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4 of 4

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

dioxane; triethylamine

Comment (UV/VIS Spectroscopy)

220 - 300 nm

Zentmyer; Wagner; Journal of Organic Chemistry; vol. 14; (1949); p. 967,969, 977, View in Reaxys NQR Spectroscopy (1) Description (NQR References Spectroscopy) Nuclear quadrupole Hiyama et al.; Bulletin of the Chemical Society of Japan; vol. 52; (1979); p. 2752, View in Reaxys resonance Luminescence Spectroscopy (2) Description (Lumi- References nescence Spectroscopy) Luminescence lifetime

Petr; Dunsch; Neudeck; Oesterreich; Mann; Domschke; Berichte der Bunsengesellschaft/Physical Chemistry Chemical Physics; vol. 98; nb. 8; (1994); p. 1033 - 1038, View in Reaxys

Luminescence quenching

Crabtree,E.V. et al.; Journal of Organic Chemistry; vol. 43; (1978); p. 268 - 272, View in Reaxys

Fluorescence Spectroscopy (1) Description (Fluo- References rescence Spectroscopy) Fluorescence

Crabtree,E.V. et al.; Journal of Organic Chemistry; vol. 43; (1978); p. 268 - 272, View in Reaxys

Use (3) Laboratory Use and Use Pattern Handling

References

Reducing phytotox- Patent; BAYER CROPSCIENCE AG; WO2008/31507; (2008); (A2) English, View in Reaxys icity of herbicides starting material for Patent; CROMPTON CORPORATION; US2003/212291; (2003); (A1) English, production alkane- View in Reaxys diol ortho-diaminobenzoates by esterifcation functionalization of an industrial residue containing polycyclic aromatic hydrocarbons

Guilhemat, Robert; Pereyre, Michel; Petraud, Michel; Bulletin de la Societe Chimique de France; vol. 2; nb. 7-8; (1980); p. 334 - 344, View in Reaxys

Medchem (27) 1 of 27

Target Name

Ionotropic glutamate NMDA receptor [rat]

Target Synonyms

ionotropic glutamate nmda receptor

Target, Subunit, Species

Ionotropic glutamate NMDA receptor [rat]

Target Mutant/Chimera Details

Ionotropic glutamate NMDA receptor [rat]:Wild

Target Species (Bioactivity)

rat

Target Transfection

Non Transfected

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

Binding

Biological Species/NCBI ID

rat

Organs/Tissues

brain

Copyright ÂŠ 2018 Elsevier Life Sciences IP Limited except certain content provided by third parties. Reaxys is a trademark of Elsevier Life Sciences IP Limited.

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Cell Fraction

Membrane

Substance RN

136786View in Reaxys

Substance Name

14a

Measurement Parameter

IC50

Unit

ÂľM

Quantitative value

231

Measurement pX

3.64

Concomitants: Compound RN

218620; 1287039; 8368683; 4132986; 8308895

Concomitants: Compound name

5,7-DCKA; PCP; [3H]-MK 801; L-Glutamate; Glycine

Concomitants: Compound role

COM; NSB; RAD; AGO; AGO

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Bioassay Details

Effect : tefuryltrion-induced phytotoxicity; reduction ofTarget : Oryza sp. riceBioassay : Test Example 1 Phytotoxicity-reducing effect test (I)Test method:30 ml each of drug solutions containing 1 ppm of the compound (a) and 20 ppm of a test compound belonging to the compound (b) was charged in a standard bottle with a volume of 50 ml.After cutting the root portion of rice plant at 2.0 to

Substance RN

136786View in Reaxys

Substance Name

12010

Qualitative Results

test compound reduced phytotoxicity effect of tefuryltrion (growth of foliage portion were accelerated in comparison with tefuryltrion; for root portion no reducing of phytotoxicity was observed) potential area of application: agro

Measurement Parameter

qualitative

Patent; SATO, Atsushi; MINEGISHI, Natsuko; IKEGAMI, Naoto; TOSHIMA, Norishige; WO2008/31507; (A2); (2008), View in Reaxys 3 of 27

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Bioassay Details

Effect : tefuryltrion induced phytotoxicity; reducing of Test Example 1 Phytotoxicity-reducing effect test (I)Test method:30 ml each of drug solutions containing 1 ppm of the compound (a) and 20 ppm of a test compound belonging to the compound (b) was charged in a standard bottle with a volume of 50 ml.After cutting the root portion of rice plant at 2.0 to

Biological Species/NCBI ID

rice

Substance RN

136786View in Reaxys

Substance Name

b-8

Qualitative Results

test compound reduced phytotoxicity effect of tefuryltrion (growth of foliage portion were accelerated in comparison with tefuryltrion; for root portion no reducing of phytotoxicity was observed)

Measurement Parameter

qualitative

Patent; BAYER CROPSCIENCE AG; WO2008/31507; (2008); (A2) English, View in Reaxys 4 of 27

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Bioassay Details

Effect : tefuryltrion-induced phytotoxicity; reduction of Test Example 1 Phytotoxicity-reducing effect test (I)Test method:30 ml each of drug solutions containing 1 ppm of the compound (a) and 20 ppm of a test compound belonging to the compound (b) was charged in a standard bottle with a volume of 50 ml.After cutting the root portion of rice plant at 2.0 to

Biological Species/NCBI ID

rice

Copyright ÂŠ 2018 Elsevier Life Sciences IP Limited except certain content provided by third parties. Reaxys is a trademark of Elsevier Life Sciences IP Limited.

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Substance RN

136786View in Reaxys

Substance Name

b-8

Qualitative Results

test compound reduced phytotoxicity effect of tefuryltrion (growth of foliage portion were accelerated in comparison with tefuryltrion; for root portion no reducing of phytotoxicity was observed)

Measurement Parameter

qualitative

Patent; BAYER CROPSCIENCE AG; WO2008/31507; (2008); (A2) English, View in Reaxys 5 of 27

6 of 27

Target Name

Thrombin [human]

Target Synonyms

thrombin

Target, Subunit, Species

Thrombin [human]

Target Mutant/Chimera Details

Thrombin [human]:Wild

Target Species (Bioactivity)

human

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

Enzymology inhibition

Substance RN

136786View in Reaxys

Substance Name

Measurement Parameter

Ki (inhibition constant)

Unit

Quantitative value

1.3E-06

Measurement pX

5.89

Concomitants: Compound RN

1896821; 506008

Concomitants: Compound name

DTNB; DMSO; CBZ-Arg-SBzl

Concomitants: Compound role

COM; SLV; SUB

Target Name

Trypsin-1 [bovine]

Target Synonyms

trypsin-1

Target, Subunit, Species

Trypsin-1 [bovine]

Target Mutant/Chimera Details

Trypsin-1 [bovine]:Wild

Target Species (Bioactivity)

bovine

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

Enzymology inhibition

Substance RN

136786View in Reaxys

Substance Name

Substance Dose

125 ÂľM

Measurement Parameter

t1/2

Unit

minute

Measurement Object

inactivation

Quantitative value

Concomitants: Compound RN

2709498

Copyright ÂŠ 2018 Elsevier Life Sciences IP Limited except certain content provided by third parties. Reaxys is a trademark of Elsevier Life Sciences IP Limited.

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7 of 27

8 of 27

9 of 27

Concomitants: Compound name

Tosyl-L-arginine ethyl ester

Concomitants: Compound role

SUB

Target Name

Trypsin-1 [bovine]

Target Synonyms

trypsin-1

Target, Subunit, Species

Trypsin-1 [bovine]

Target Mutant/Chimera Details

Trypsin-1 [bovine]:Wild

Target Species (Bioactivity)

bovine

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

Enzymology inhibition

Substance RN

136786View in Reaxys

Substance Name

Substance Dose

25 µM

Measurement Parameter

t1/2

Unit

minute

Measurement Object

inactivation

Quantitative value

3.9

Concomitants: Compound RN

2709498

Concomitants: Compound name

Tosyl-L-arginine ethyl ester

Concomitants: Compound role

SUB

Target Name

Chymotrypsin B [bovine]

Target Synonyms

chymotrypsin b

Target, Subunit, Species

Chymotrypsin B [bovine]

Target Mutant/Chimera Details

Chymotrypsin B [bovine]:Wild

Target Species (Bioactivity)

bovine

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

Enzymology inhibition

Substance RN

136786View in Reaxys

Substance Name

Substance Dose

125 µM

Measurement Parameter

t1/2

Unit

minute

Measurement Object

inactivation

Quantitative value

0.5

Concomitants: Compound name

N-Benzoyl-Tyrosine ethyl ester

Concomitants: Compound role

SUB

Target Name

Chymotrypsin B [bovine]

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11 of 27

Target Synonyms

chymotrypsin b

Target, Subunit, Species

Chymotrypsin B [bovine]

Target Mutant/Chimera Details

Chymotrypsin B [bovine]:Wild

Target Species (Bioactivity)

bovine

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

Enzymology inhibition

Substance RN

136786View in Reaxys

Substance Name

Substance Dose

25 µM

Measurement Parameter

t1/2

Unit

minute

Measurement Object

inactivation

Quantitative value

0.8

Concomitants: Compound name

N-Benzoyl-Tyrosine ethyl ester

Concomitants: Compound role

SUB

Target Name

Chymotrypsin B [bovine]

Target Synonyms

chymotrypsin b

Target, Subunit, Species

Chymotrypsin B [bovine]

Target Mutant/Chimera Details

Chymotrypsin B [bovine]:Wild

Target Species (Bioactivity)

bovine

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

Enzymology inhibition

Substance RN

136786View in Reaxys

Substance Name

Substance Dose

2.50000 µM

Measurement Parameter

t1/2

Unit

minute

Measurement Object

inactivation

Quantitative value

2.7

Concomitants: Compound name

N-Benzoyl-Tyrosine ethyl ester

Concomitants: Compound role

SUB

Target Name

Thrombin [bovine]

Target Synonyms

thrombin

Target, Subunit, Species

Thrombin [bovine]

Target Mutant/Chimera Details

Thrombin [bovine]:Wild

Target Species (Bioactivity)

bovine

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13 of 27

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

Enzymology inhibition

Substance RN

136786View in Reaxys

Substance Name

Substance Dose

125 µM

Measurement Parameter

t1/2

Unit

minute

Measurement Object

inactivation

Quantitative value

11.5

Concomitants: Compound name

5,5'-dithiobis(2-nitrobenzoate); CBZ-Lys

Concomitants: Compound role

COM; SUB

Target Name

Thrombin [bovine]

Target Synonyms

thrombin

Target, Subunit, Species

Thrombin [bovine]

Target Mutant/Chimera Details

Thrombin [bovine]:Wild

Target Species (Bioactivity)

bovine

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

Enzymology inhibition

Substance RN

136786View in Reaxys

Substance Name

Substance Dose

25 µM

Measurement Parameter

t1/2

Measurement Object

inactivation

Qualitative value

Measurement pX

4.6

Concomitants: Compound name

5,5'-dithiobis(2-nitrobenzoate); CBZ-Lys

Concomitants: Compound role

COM; SUB

Target Name

Trypsin-1 [bovine]

Target Synonyms

trypsin-1

Target, Subunit, Species

Trypsin-1 [bovine]

Target Mutant/Chimera Details

Trypsin-1 [bovine]:Wild

Target Species (Bioactivity)

bovine

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

Enzymology inhibition

Substance RN

136786View in Reaxys

Substance Name

Substance Dose

2.50000 µM

Measurement Parameter

t1/2

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Measurement Object

inactivation

Qualitative value

Measurement pX

Concomitants: Compound RN

2709498

Concomitants: Compound name

Tosyl-L-arginine ethyl ester

Concomitants: Compound role

SUB

Target Name

Thrombin [bovine]

Target Synonyms

thrombin

Target, Subunit, Species

Thrombin [bovine]

Target Mutant/Chimera Details

Thrombin [bovine]:Wild

Target Species (Bioactivity)

bovine

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

Enzymology inhibition

Substance RN

136786View in Reaxys

Substance Name

Substance Dose

2.50000 ÂľM

Measurement Parameter

t1/2

Measurement Object

inactivation

Qualitative value

Measurement pX

Concomitants: Compound name

5,5'-dithiobis(2-nitrobenzoate); CBZ-Lys

Concomitants: Compound role

COM; SUB

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Substance RN

136786View in Reaxys

Substance Name

12010

Qualitative Results

inhibition activity of porcine pancreatic elastase, trypsin, chymotrypsin

Measurement Parameter

qualitative

Shinogi; Agha; Tsuji; Digenis; Journal of Pharmaceutical Sciences; vol. 74; nb. 4; (1985); p. 482 - 485, View in Reaxys 16 of 27

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Bioassay Details

Effect : |metabolic Target : peritoneal cells; Spraque Dawley ratBioassay : the effects of serine esterase inhibitors on histamine release animal weight 200-500 g; peritoneal mast cells obtained by direct lavage and purified; equilibration in the Hepes buffer; the reaction proceeded 10 min; measurement of histamine and prostaglandin D2 release

Substance RN

136786View in Reaxys

Substance Name

12010

Qualitative Results

modest inhibition of histamine release stimulated by anti-IgE; innefective against calcium inophore A23187 and compound 48/80

Measurement Parameter

qualitative

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Target Name

Thrombin

Target Synonyms

thrombin

Target, Subunit, Species

Thrombin

Target Mutant/Chimera Details

Thrombin:Wild

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Rate constant for compound (dissolved in DMSO) mediated acylation of Thrombin upon incubation in 0.1 M Hepes, pH 7.5 at 25 degree C

Substance RN

136786View in Reaxys

Qualitative Results

RATE CONSTANT not calculated

Measurement Parameter

qualitative

Measurement Object

Rate constant

Target Name

3-hydroxy-2-methylquinolin-4-one 2,4-dioxygenase

Target Synonyms

(1h)-3-hydroxy-4-oxoquinaldine 2,4-dioxygenase; 1h-3-hydroxy-4-oxo quinaldine 2,4-dioxygenase; 1h-3-hydroxy-4-oxoquinaldine 2,4-dioxygenase; 3-hydroxy-2-methyl-1h-quinolin-4-one 2,4dioxygenase (co-forming); 3-hydroxy-2-methyl-quinolin-4-one 2,4-dioxygenase; 3-hydroxy-2methylquinolin-4-one 2,4-dioxygenase; 3-hydroxy-2-methylquinolin-4-one 2,4-dioxygenase activity

Target, Subunit, Species

3-hydroxy-2-methylquinolin-4-one 2,4-dioxygenase

Target Mutant/Chimera Details

3-hydroxy-2-methylquinolin-4-one 2,4-dioxygenase:Wild

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Inactivation rate constant of compound towards recombinant hexahistidine-tagged 3-hydroxy-2methylquinolin-4-one 2,4-dioxygenase (HODC, 1 uM) upon incubation in 20 mM potassium phosphate buffer, pH 7.3 at 25 degree C

Substance RN

136786View in Reaxys

Unit

s-1

Qualitative value

Quantitative value

0.0209

Deviation

0.0035

Target Name

Kallikrein-2

Target Synonyms

glandular kallikrein-1; hgk-1; kallikrein-2; klk2; tissue kallikrein-2

Target, Subunit, Species

Kallikrein-2

Target Mutant/Chimera Details

Kallikrein-2:Wild

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Rate constant for compound mediated acylation of Arginine Esterase at pH 8 was determined

Substance RN

136786View in Reaxys

Qualitative Results

RATE CONSTANT not calculated

Measurement Parameter

qualitative

Measurement Object

Rate constant

Target Name

Chymotrypsin A

Target Synonyms

chymotrypsin a

Target, Subunit, Species

Chymotrypsin A

Target Mutant/Chimera Details

Chymotrypsin A:Wild

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Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Rate constant for compound mediated acylation of alpha-chymotrypsin at pH 7.5 was determined

Substance RN

136786View in Reaxys

Qualitative Results

RATE CONSTANT not calculated

Measurement Parameter

qualitative

Measurement Object

Rate constant

Target Name

Chymotrypsin-like elastase family member 1 [human]

Target Synonyms

cela1; chymotrypsin-like elastase family member 1; ela1; elastase-1; pancreatic elastase 1

Target Uniprot ID

q9uni1

Target, Subunit, Species

Chymotrypsin-like elastase family member 1 [human]

Target Mutant/Chimera Details

Chymotrypsin-like elastase family member 1 [human]:Wild

Target Species (Bioactivity)

human

Substance Action on Target

Inhibitor

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Percent remaining activity of 395 nM Elastase by the 79 uM compound upon incuabtion in 0.1 M HEPES buffer, pH 7.25 for 70-80 min

Biological Species/NCBI ID

human

Substance RN

136786View in Reaxys

Substance Dose

79 µm

Measurement Parameter

percentage

Unit

Measurement Object

Remaining activity

Qualitative value

Quantitative value

Target Name

Chymotrypsin-like elastase family member 1 [human]

Target Synonyms

cela1; chymotrypsin-like elastase family member 1; ela1; elastase-1; pancreatic elastase 1

Target Uniprot ID

q9uni1

Target, Subunit, Species

Chymotrypsin-like elastase family member 1 [human]

Target Mutant/Chimera Details

Chymotrypsin-like elastase family member 1 [human]:Wild

Target Species (Bioactivity)

human

Substance Action on Target

Inhibitor

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Percent remaining activity of 395 nM Elastase by the 79 uM compound upon incuabtion in 0.1 M HEPES buffer, pH 7.25 for 300 min

Biological Species/NCBI ID

human

Substance RN

136786View in Reaxys

Substance Dose

79 µm

Measurement Parameter

percentage

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Unit

Measurement Object

Remaining activity

Qualitative value

Quantitative value

Target Name

Thrombin [human]

Target Synonyms

thrombin

Target, Subunit, Species

Thrombin [human]

Target Mutant/Chimera Details

Thrombin [human]:Wild

Target Species (Bioactivity)

human

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

First order rate constant for the deacylation of thrombin; with pH 7.5 at 25 degree C using H-DPhe-Pip-Arg-NA as substrate (2.8 mM)

Biological Species/NCBI ID

human

Substance RN

136786View in Reaxys

Measurement Parameter

qualitative

Qualitative value

Not Published

Concomitants: Compound name

H-D-Phe-Pip-Arg-NA

Concomitants: Compound role

SUB

Target Name

Chymotrypsin-like elastase family member 1 [human]

Target Synonyms

cela1; chymotrypsin-like elastase family member 1; ela1; elastase-1; pancreatic elastase 1

Target Uniprot ID

q9uni1

Target, Subunit, Species

Chymotrypsin-like elastase family member 1 [human]

Target Mutant/Chimera Details

Chymotrypsin-like elastase family member 1 [human]:Wild

Target Species (Bioactivity)

human

Substance Action on Target

Inhibitor

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Percent remaining activity of 395 nM Elastase by the 79 uM compound upon incuabtion in 0.1 M HEPES buffer, pH 7.25 for 1 min

Biological Species/NCBI ID

human

Substance RN

136786View in Reaxys

Substance Dose

79 Âľm

Measurement Parameter

percentage

Unit

Measurement Object

Remaining activity

Qualitative value

Quantitative value

Target Name

Chymotrypsin-like elastase family member 1 [human]

Target Synonyms

cela1; chymotrypsin-like elastase family member 1; ela1; elastase-1; pancreatic elastase 1

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Target Uniprot ID

q9uni1

Target, Subunit, Species

Chymotrypsin-like elastase family member 1 [human]

Target Mutant/Chimera Details

Chymotrypsin-like elastase family member 1 [human]:Wild

Target Species (Bioactivity)

human

Substance Action on Target

Inhibitor

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Percent remaining activity of 395 nM Elastase by the 79 uM compound upon incuabtion in 0.1 M HEPES buffer, pH 7.25 for 205 min

Biological Species/NCBI ID

human

Substance RN

136786View in Reaxys

Substance Dose

79 µm

Measurement Parameter

percentage

Unit

Measurement Object

Remaining activity

Qualitative value

Quantitative value

Target Name

estrogen receptor [human]

Target Synonyms

er; er-alpha; esr; esr1; estradiol receptor; estrogen receptor; nr3a1; nuclear receptor subfamily 3 group a member 1

Target Uniprot ID

p03372

Target PDB ID

1a52; 1akf; 1ere; 1err; 1g50; 1gwq; 1gwr; 1hcp; 1hcq; 1l2i; 1pcg; 1qkt; 1qku; 1r5k; 1sj0; 1uom; 1x7e; 1x7r; 1xp1; 1xp6; 1xp9; 1xpc; 1xqc; 1yim; 1yin; 1zky; 2ayr; 2b1v; 2b1z; 2b23; 2bj4; 2fai; 2g44; 2g5o; 2i0j; 2iog; 2iok; 2jf9; 2jfa; 2llo; 2llq; 2ocf; 2ouz; 2p15; 2pog; 2q6j; 2q70; 2qa6; 2qa8; 2qab; 2qe4; 2qgt; 2qgw; 2qh6; 2qr9; 2qse; 2qxm; 2qxs; 2qzo; 2r6w; 2r6y; 2yat; 2yja; 3cbm; 3cbo; 3cbp; 3dt3; 3erd; 3ert; 3hlv; 3hm1; 3l03; 3os8; 3os9; 3osa; 3q95; 3q97; 3uu7; 3uua; 3uuc; 3uud; 4aa6; 4dma; 4iu7; 4iui; 4iv2; 4iv4; 4ivw; 4ivy; 4iw6; 4iw8; 4iwc; 4iwf; 4jc3; 4jdd; 4mg5; 4mg6; 4mg7; 4mg8; 4mg9; 4mga; 4mgb; 4mgc; 4mgd; 4o6f; 4pp6; 4ppp; 4pps; 4pxm; 4q13; 4q50; 4tuz; 4tv1; 4xi3; 4zn7; 4zn9; 4znh; 4zns; 4znt; 4znu; 4znv; 4znw; 5aau; 5aav; 5acc; 5ak2; 5di7; 5did; 5die; 5dig; 5dk9; 5dkb; 5dke; 5dkg; 5dks; 5dl4; 5dlr; 5dmc; 5dmf; 5dp0; 5drj; 5drm; 5dtv; 5du5; 5due; 5dug; 5duh; 5dvs; 5dvv; 5dwe; 5dwg; 5dwi; 5dwj; 5dx3; 5dxb; 5dxe; 5dxg; 5dxk; 5dxm; 5dxp; 5dxq; 5dxr; 5dy8; 5dyb; 5dyd; 5dz0; 5dz1; 5dz3; 5dzh; 5dzi; 5e0w; 5e0x; 5e14; 5e15; 5e19; 5e1c; 5egv; 5ehj; 5ei1; 5eit; 5fqp; 5fqr; 5fqs; 5fqt; 5fqv; 5hyr; 5jmm; 5kcc; 5kcd; 5kce; 5kcf; 5kct; 5kcu; 5kcw; 5kd9; 5kr9; 5kra; 5krc; 5krf; 5krh; 5kri; 5krj; 5krk; 5krl; 5krm; 5kro; 5t0x; 5t92; 5t97; 5tld; 5tlf; 5tlg; 5tll; 5tlm; 5tlo; 5tlp; 5tlt; 5tlu; 5tlv; 5tlx; 5tly; 5tm1; 5tm2; 5tm3; 5tm4; 5tm5; 5tm6; 5tm7; 5tm8; 5tm9; 5tml; 5tmm; 5tmo; 5tmq; 5tmr; 5tms; 5tmt; 5tmu; 5tmv; 5tmw; 5tmz; 5tn1; 5tn3; 5tn4; 5tn5; 5tn6; 5tn7; 5tn8; 5tn9; 5tnb; 5u2b; 5u2d

Target, Subunit, Species

estrogen receptor [human]

Target Mutant/Chimera Details

estrogen receptor [human]:Wild

Target Species (Bioactivity)

human

Substance Action on Target

Radioligand (/ligand)

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Relative binding affinity of the compound towards recombinant human Estrogen receptor alpha

Biological Species/NCBI ID

human

Substance RN

136786View in Reaxys

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Qualitative Results

N.B = non binder

Measurement Parameter

qualitative

Qualitative value

Not Published

Target Name

Complement factor D [human]

Target Synonyms

adipsin; c3 convertase activator; cfd; complement factor d; df; pfd; properdin factor d

Target Uniprot ID

p00746

Target PDB ID

1bio; 1dfp; 1dic; 1dst; 1dsu; 1fdp; 1hfd; 2xw9; 2xwa; 2xwb; 4cbn; 4cbo; 4d9r; 5fbe; 5fbi; 5fck; 5mt0; 5mt4; 5tca; 5tcc

Target, Subunit, Species

Complement factor D [human]

Target Mutant/Chimera Details

Complement factor D [human]:Wild

Target Species (Bioactivity)

human

Target Transfection

Non Transfected

Bioassay Category

In Vitro (Efficacy)

Substance RN

136786View in Reaxys

Substance Name

isatoic anhydride

Measurement Parameter

IC50

Unit

ÎźM

Quantitative value

2.9

Measurement pX

5.54

Concomitants: Compound RN

3567791

Concomitants: Compound role

SUB

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