Query Query O
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Date
3 substances in Reaxys
2017-11-16 00h:20m:58s (EST)
NO 2
O O
Search as: As drawn
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Reaxys ID 2139334 View in Reaxys
1/3 CAS Registry Number: 40663-31-8 Chemical Name: 1-(3,4,5-trimethoxyphenyl)-2-nitroethene; (E)-1,2,3-trimethoxy-5-(2-nitrovinyl)benzene; (E)-1-nitro-2(3,4,5-trimethoxyphenyl)ethene; 3,4,5-trimethoxy-trans-β-nitrostyrene; trans-3,4,5-trimethoxy-β-nitrostyrene; 3,4,5-trimethoxyβ-nitrostyrene; 3,4,5-trimethoxy-β-nitrostyrene Linear Structure Formula: C11H13NO5 Molecular Formula: C11H13NO5 Molecular Weight: 239.228 Type of Substance: isocyclic InChI Key: PEPYBEJQAIGLRE-SNAWJCMRSA-N Note:
O O
E O
O N O
Substance Label (31) Label References 2e
González-Olvera; Vergara-Arenas; Negrón-Silva; Angeles-Beltrán; Lomas-Romero; Gutiérrez-Carrillo; Lara; Morales-Serna; RSC Advances; vol. 5; nb. 120; (2015); p. 99188 - 99192, View in Reaxys; Sathish, Manda; Chetna, Jadala; Hari Krishna, Namballa; Shankaraiah, Nagula; Alarifi, Abdullah; Kamal, Ahmed; Journal of Organic Chemistry; vol. 81; nb. 5; (2016); p. 2159 - 2165, View in Reaxys; Vergara-Arenas, Blanca Ivonne; Lomas-Romero, Leticia; Ángeles-Beltrán, Deyanira; Negrón-Silva, Guillermo Enrique; Gutiérrez-Carrillo, Atilano; Lara, Víctor Hugo; Morales-Serna, José Antonio; Tetrahedron Letters; vol. 58; nb. 28; (2017); p. 2690 - 2694, View in Reaxys
2
Feng, Cheng-Tao; Zhu, Hui-Zhi; Li, Zhong; Luo, Zaigang; Wu, Song-Song; Ma, Shi-Tang; Tetrahedron Letters; vol. 57; nb. 7; (2016); p. 800 - 803, View in Reaxys; Mahato, Karuna; Bagdi, Prasanta Ray; Khan, Abu T.; Organic and Biomolecular Chemistry; vol. 15; nb. 26; (2017); p. 5625 - 5634, View in Reaxys
4r
Akondi, Adinarayana Murthy; Mekala, Sowmya; Kantam, Mannepalli Lakshmi; Trivedi, Rajiv; Raju Chowhan; Das, Amitava; New Journal of Chemistry; vol. 41; nb. 2; (2017); p. 873 - 878, View in Reaxys
2f
Yang, Zan; Li, Jiao; Hua, Jie; Yang, Tao; Yi, Jianmin; Zhou, Congshan; Synlett; vol. 28; nb. 9; (2017); p. 1079 - 1082; Art.No: ST-2016-W0789-L, View in Reaxys
1s
Guo, Shuhui; Mi, Xueling; Tetrahedron Letters; vol. 58; nb. 30; (2017); p. 2881 - 2884, View in Reaxys
3c
Enders, Dieter; Tedeschi, Livio; Bats, Jan Willem; Angewandte Chemie - International Edition; vol. 39; nb. 24; (2000); p. 4605 - 4607, View in Reaxys; Luo, Zai-Gang; Xu, Feng; Fang, Yu-Yu; Liu, Peng; Xu, XueMei; Feng, Cheng-Tao; Li, Zhong; He, Jie; Research on Chemical Intermediates; vol. 42; nb. 6; (2016); p. 6079 - 6087, View in Reaxys
1
Guo, Sheng-Rong; Yuan, Yan-Qin; Synlett; vol. 26; nb. 14; (2015); p. 1961 - 1968; Art.No: ST-2015W0187-L, View in Reaxys
8c
Pathe, Gulab Khushalrao; Ahmed, Naseem; Synthesis (Germany); vol. 47; nb. 22; (2015); p. 3542 - 3552; Art.No: SS-2015-Z0312-OP, View in Reaxys
6f
Chandrasekhar, Sosale; Shrinidhi, Annadka; Synthetic Communications; vol. 44; nb. 20; (2014); p. 3008 3018, View in Reaxys
2c
Enders, Dieter; Tedeschi, Livio; Foerster, Dominik; Synthesis; nb. 9; (2006); p. 1447 - 1460, View in Reaxys; Manna, Srimanta; Jana, Sandipan; Saboo, Tapish; Maji, Arun; Maiti, Debabrata; Chemical Communications; vol. 49; nb. 46; (2013); p. 5286 - 5288, View in Reaxys
4d
Enders, Dieter; Hahn, Robert; Atodiresei, Iuliana; Advanced Synthesis and Catalysis; vol. 355; nb. 6; (2013); p. 1126 - 1136, View in Reaxys
3e
Jalal, Swapnadeep; Sarkar, Soumen; Bera, Krishnendu; Maiti, Sukhendu; Jana, Umasish; European Journal of Organic Chemistry; nb. 22; (2013); p. 4823 - 4828, View in Reaxys
4
Abdukader, Ablimit; Xue, Qicai; Lin, Aijun; Zhang, Ming; Cheng, Yixiang; Zhu, Chengjian; Tetrahedron Letters; vol. 54; nb. 44; (2013); p. 5898 - 5900, View in Reaxys
11a
Puerto Galvis, Carlos E.; Kouznetsov, Vladimir V.; Organic and Biomolecular Chemistry; vol. 11; nb. 42; (2013); p. 7372 - 7386, View in Reaxys
5c
Suzuki, Tomiko M.; Yamamoto, Masami; Fukumoto, Keiko; Akimoto, Yusuke; Yano, Kazuhisa; Journal of Catalysis; vol. 251; nb. 2; (2007); p. 249 - 257, View in Reaxys
3, Tab. 1, entry 6
Nyerges, Miklos; Somfai, Barbara; Toth, Judit; Toke, Laszlo; Dancso, Andras; Blasko, Gabor; Synthesis; nb. 12; (2005); p. 2039 - 2045; Art.No: P00405SS, View in Reaxys
Table 1. Product 10.
Sridhar Rao; Srinivas; Suresh Babu; Madhusudana Rao; Tetrahedron Letters; vol. 46; nb. 47; (2005); p. 8141 - 8143, View in Reaxys
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23 for 21h,i
Taylor, Edward C.; Liu, Bin; Journal of Organic Chemistry; vol. 68; nb. 26; (2003); p. 9938 - 9947, View in Reaxys
TriMeO-NS
Kaap, Sylvia; Quentin, Iris; Tamiru, Dereje; Shaheen, Mohammed; Eger, Kurt; Steinfelder, Hans Juergen; Biochemical Pharmacology; vol. 65; nb. 4; (2003); p. 603 - 610, View in Reaxys
8
Das, Jaya Prakash; Sinha, Pradipta; Roy, Sujit; Organic Letters; vol. 4; nb. 18; (2002); p. 3055 - 3058, View in Reaxys
3g
Liu, Ju-Tsung; Yao, Ching-Fa; Tetrahedron Letters; vol. 42; nb. 35; (2001); p. 6147 - 6150, View in Reaxys
2d
Fierro; Rezende; Sepulveda-Boza; Reyes-Parada; Cassels; Journal of Chemical Research - Part S; nb. 7; (2001); p. 294 - 296, View in Reaxys
2h
Enders, Dieter; Teschner, Pascal; Raabe, Gerhard; Runsink, Jan; European Journal of Organic Chemistry; nb. 23; (2001); p. 4463 - 4477, View in Reaxys
1j
Node, Manabu; Nishide, Kiyoharu; Imazato, Hitoshi; Kurosaki, Ryuichi; Inoue, Takehisa; Ikariya, Takao; Chemical Communications; nb. 22; (1996); p. 2559 - 2560, View in Reaxys
table 1, entry 6
Nyerges, Miklos; Balazs, Laszlo; Kadas, Istvan; Bitter, Istvan; Koevesdi, Istvan; Toeke, Laszlo; Tetrahedron; vol. 51; nb. 24; (1995); p. 6783 - 6788, View in Reaxys
1i
Torres; Cassels; Rezende; Synthetic Communications; vol. 25; nb. 8; (1995); p. 1239 - 1247, View in Reaxys
5f
Hassner; Rai; Dehaen; Synthetic Communications; vol. 24; nb. 12; (1994); p. 1669 - 1682, View in Reaxys
1d
Rama, Rajagopal; Srinivasan, Vankipuram R.; Heterocycles; vol. 32; nb. 1; (1991); p. 33 - 39, View in Reaxys
Table I entry 9
Sinhababu, Achintya K.; Borchardt, Ronald T.; Tetrahedron Letters; vol. 24; nb. 3; (1983); p. 227 - 230, View in Reaxys
1o
Seebach,D. et al.; Chemische Berichte; vol. 108; (1975); p. 1924 - 1945, View in Reaxys
76
Dore,J.-C. et al.; Chimica Therapeutica; vol. 6; (1971); p. 167 - 185, View in Reaxys
Druglikeness (1) 1 of 1
LogP
1.974
H Bond Donors
0
H Bond Acceptors
0
Rotatable Bonds
5
TPSA
73.51
Lipinski Number
4
Veber Number
2
Related Structure (1) Related Structure References Bezueglich der Konfiguration vgl. die Angaben im Artikel #trans!-βNitro-4-methoxystyrol (S. 2388).
Beilstein Handbook, View in Reaxys
Melting Point (9) 1 of 9
Melting Point [°C]
114 - 116
Location
supporting information
Vergara-Arenas, Blanca Ivonne; Lomas-Romero, Leticia; Ángeles-Beltrán, Deyanira; Negrón-Silva, Guillermo Enrique; Gutiérrez-Carrillo, Atilano; Lara, Víctor Hugo; Morales-Serna, José Antonio; Tetrahedron Letters; vol. 58; nb. 28; (2017); p. 2690 - 2694, View in Reaxys 2 of 9
Melting Point [°C]
122 - 124
Sathish, Manda; Chetna, Jadala; Hari Krishna, Namballa; Shankaraiah, Nagula; Alarifi, Abdullah; Kamal, Ahmed; Journal of Organic Chemistry; vol. 81; nb. 5; (2016); p. 2159 - 2165, View in Reaxys 3 of 9
Melting Point [°C]
120 - 122
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Luo, Zai-Gang; Xu, Feng; Fang, Yu-Yu; Liu, Peng; Xu, Xue-Mei; Feng, Cheng-Tao; Li, Zhong; He, Jie; Research on Chemical Intermediates; vol. 42; nb. 6; (2016); p. 6079 - 6087, View in Reaxys 4 of 9
Melting Point [°C]
115 - 116
Location
supporting information
Pathe, Gulab Khushalrao; Ahmed, Naseem; Synthesis (Germany); vol. 47; nb. 22; (2015); p. 3542 - 3552; Art.No: SS-2015-Z0312-OP, View in Reaxys 5 of 9
Melting Point [°C]
120
Location
supporting information
Jalal, Swapnadeep; Sarkar, Soumen; Bera, Krishnendu; Maiti, Sukhendu; Jana, Umasish; European Journal of Organic Chemistry; nb. 22; (2013); p. 4823 - 4828, View in Reaxys; Chandrasekhar, Sosale; Shrinidhi, Annadka; Synthetic Communications; vol. 44; nb. 20; (2014); p. 3008 - 3018, View in Reaxys 6 of 9
Melting Point [°C]
121
Solvent (Melting Point)
chloroform
Location
supporting information
Manna, Srimanta; Jana, Sandipan; Saboo, Tapish; Maji, Arun; Maiti, Debabrata; Chemical Communications; vol. 49; nb. 46; (2013); p. 5286 - 5288, View in Reaxys 7 of 9
Melting Point [°C]
120 - 121
Seebach,D. et al.; Chemische Berichte; vol. 108; (1975); p. 1924 - 1945, View in Reaxys; Slotta; Szyszka; Journal fuer Praktische Chemie (Leipzig); vol. <2> 137; (1933); p. 339,349, View in Reaxys 8 of 9
Melting Point [°C]
120
Solvent (Melting Point)
methanol
Dore,J.-C. et al.; Chimica Therapeutica; vol. 6; (1971); p. 167 - 185, View in Reaxys 9 of 9
Melting Point [°C]
122 - 123
Solvent (Melting Point)
ethanol
Trager; Huitric; Journal of pharmaceutical sciences; vol. 54; nb. 10; (1965); p. 1552 - 1553, View in Reaxys Crystal Property Description (2) Colour & Other Location Properties yellow
supporting information
yellow
References Manna, Srimanta; Jana, Sandipan; Saboo, Tapish; Maji, Arun; Maiti, Debabrata; Chemical Communications; vol. 49; nb. 46; (2013); p. 5286 - 5288, View in Reaxys; Jalal, Swapnadeep; Sarkar, Soumen; Bera, Krishnendu; Maiti, Sukhendu; Jana, Umasish; European Journal of Organic Chemistry; nb. 22; (2013); p. 4823 - 4828, View in Reaxys; Pathe, Gulab Khushalrao; Ahmed, Naseem; Synthesis (Germany); vol. 47; nb. 22; (2015); p. 3542 - 3552; Art.No: SS-2015-Z0312-OP, View in Reaxys; Yang, Zan; Li, Jiao; Hua, Jie; Yang, Tao; Yi, Jianmin; Zhou, Congshan; Synlett; vol. 28; nb. 9; (2017); p. 1079 - 1082; Art.No: ST-2016-W0789-L, View in Reaxys; VergaraArenas, Blanca Ivonne; Lomas-Romero, Leticia; Ángeles-Beltrán, Deyanira; Negrón-Silva, Guillermo Enrique; Gutiérrez-Carrillo, Atilano; Lara, Víctor Hugo; Morales-Serna, José Antonio; Tetrahedron Letters; vol. 58; nb. 28; (2017); p. 2690 - 2694, View in Reaxys Sathish, Manda; Chetna, Jadala; Hari Krishna, Namballa; Shankaraiah, Nagula; Alarifi, Abdullah; Kamal, Ahmed; Journal of Organic Chemistry; vol. 81; nb. 5; (2016); p. 2159 - 2165, View in Reaxys; Luo, Zai-Gang; Xu, Feng; Fang, Yu-Yu; Liu, Peng; Xu, Xue-Mei; Feng, Cheng-Tao; Li, Zhong; He, Jie; Research on Chemical Intermediates; vol. 42; nb. 6; (2016); p. 6079 - 6087, View in Reaxys
NMR Spectroscopy (17) 1 of 17
Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
400
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Location
supporting information
Manna, Srimanta; Jana, Sandipan; Saboo, Tapish; Maji, Arun; Maiti, Debabrata; Chemical Communications; vol. 49; nb. 46; (2013); p. 5286 - 5288, View in Reaxys; Sathish, Manda; Chetna, Jadala; Hari Krishna, Namballa; Shankaraiah, Nagula; Alarifi, Abdullah; Kamal, Ahmed; Journal of Organic Chemistry; vol. 81; nb. 5; (2016); p. 2159 - 2165, View in Reaxys; Yang, Zan; Li, Jiao; Hua, Jie; Yang, Tao; Yi, Jianmin; Zhou, Congshan; Synlett; vol. 28; nb. 9; (2017); p. 1079 - 1082; Art.No: ST-2016-W0789-L, View in Reaxys 2 of 17
Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
100
Location
supporting information
Yang, Zan; Li, Jiao; Hua, Jie; Yang, Tao; Yi, Jianmin; Zhou, Congshan; Synlett; vol. 28; nb. 9; (2017); p. 1079 1082; Art.No: ST-2016-W0789-L, View in Reaxys 3 of 17
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy) Frequency (NMR Spectroscopy) [MHz]
400
Location
supporting information
Vergara-Arenas, Blanca Ivonne; Lomas-Romero, Leticia; Ángeles-Beltrán, Deyanira; Negrón-Silva, Guillermo Enrique; Gutiérrez-Carrillo, Atilano; Lara, Víctor Hugo; Morales-Serna, José Antonio; Tetrahedron Letters; vol. 58; nb. 28; (2017); p. 2690 - 2694, View in Reaxys 4 of 17
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy) Frequency (NMR Spectroscopy) [MHz]
100.6
Location
supporting information
Vergara-Arenas, Blanca Ivonne; Lomas-Romero, Leticia; Ángeles-Beltrán, Deyanira; Negrón-Silva, Guillermo Enrique; Gutiérrez-Carrillo, Atilano; Lara, Víctor Hugo; Morales-Serna, José Antonio; Tetrahedron Letters; vol. 58; nb. 28; (2017); p. 2690 - 2694, View in Reaxys 5 of 17
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
100
Sathish, Manda; Chetna, Jadala; Hari Krishna, Namballa; Shankaraiah, Nagula; Alarifi, Abdullah; Kamal, Ahmed; Journal of Organic Chemistry; vol. 81; nb. 5; (2016); p. 2159 - 2165, View in Reaxys 6 of 17
Description (NMR Spec- Chemical shifts troscopy)
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Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
500
Luo, Zai-Gang; Xu, Feng; Fang, Yu-Yu; Liu, Peng; Xu, Xue-Mei; Feng, Cheng-Tao; Li, Zhong; He, Jie; Research on Chemical Intermediates; vol. 42; nb. 6; (2016); p. 6079 - 6087, View in Reaxys 7 of 17
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
125
Luo, Zai-Gang; Xu, Feng; Fang, Yu-Yu; Liu, Peng; Xu, Xue-Mei; Feng, Cheng-Tao; Li, Zhong; He, Jie; Research on Chemical Intermediates; vol. 42; nb. 6; (2016); p. 6079 - 6087, View in Reaxys 8 of 17
Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy) Temperature (NMR Spectroscopy) [°C]
21.84
Frequency (NMR Spectroscopy) [MHz]
500
Location
supporting information
Pathe, Gulab Khushalrao; Ahmed, Naseem; Synthesis (Germany); vol. 47; nb. 22; (2015); p. 3542 - 3552; Art.No: SS-2015-Z0312-OP, View in Reaxys 9 of 17
Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
125
Location
supporting information
Pathe, Gulab Khushalrao; Ahmed, Naseem; Synthesis (Germany); vol. 47; nb. 22; (2015); p. 3542 - 3552; Art.No: SS-2015-Z0312-OP, View in Reaxys 10 of 17
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
400
Location
supporting information
Copyright © 2017 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
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Chandrasekhar, Sosale; Shrinidhi, Annadka; Synthetic Communications; vol. 44; nb. 20; (2014); p. 3008 - 3018, View in Reaxys 11 of 17
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
100
Location
supporting information
Chandrasekhar, Sosale; Shrinidhi, Annadka; Synthetic Communications; vol. 44; nb. 20; (2014); p. 3008 - 3018, View in Reaxys 12 of 17
Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
101
Location
supporting information
Manna, Srimanta; Jana, Sandipan; Saboo, Tapish; Maji, Arun; Maiti, Debabrata; Chemical Communications; vol. 49; nb. 46; (2013); p. 5286 - 5288, View in Reaxys 13 of 17
Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)
1H
Coupling Nuclei
1H
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
300
Location
supporting information
Jalal, Swapnadeep; Sarkar, Soumen; Bera, Krishnendu; Maiti, Sukhendu; Jana, Umasish; European Journal of Organic Chemistry; nb. 22; (2013); p. 4823 - 4828, View in Reaxys 14 of 17
Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
75
Location
supporting information
Jalal, Swapnadeep; Sarkar, Soumen; Bera, Krishnendu; Maiti, Sukhendu; Jana, Umasish; European Journal of Organic Chemistry; nb. 22; (2013); p. 4823 - 4828, View in Reaxys 15 of 17
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
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Solvents (NMR Spectro- CDCl3 scopy) Das, Jaya Prakash; Sinha, Pradipta; Roy, Sujit; Organic Letters; vol. 4; nb. 18; (2002); p. 3055 - 3058, View in Reaxys 16 of 17
Nucleus (NMR Spectroscopy)
1H
Coupling Nuclei
1H
Solvents (NMR Spectro- CDCl3 scopy) Das, Jaya Prakash; Sinha, Pradipta; Roy, Sujit; Organic Letters; vol. 4; nb. 18; (2002); p. 3055 - 3058, View in Reaxys 17 of 17
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectro- CDCl3 scopy) Das, Jaya Prakash; Sinha, Pradipta; Roy, Sujit; Organic Letters; vol. 4; nb. 18; (2002); p. 3055 - 3058, View in Reaxys IR Spectroscopy (2) 1 of 2
Description (IR Spectroscopy)
Bands
Location
supporting information
Pathe, Gulab Khushalrao; Ahmed, Naseem; Synthesis (Germany); vol. 47; nb. 22; (2015); p. 3542 - 3552; Art.No: SS-2015-Z0312-OP, View in Reaxys 2 of 2
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
neat (no solvent, solid phase)
Location
supporting information
Chandrasekhar, Sosale; Shrinidhi, Annadka; Synthetic Communications; vol. 44; nb. 20; (2014); p. 3008 - 3018, View in Reaxys Mass Spectrometry (3) Description (Mass Location Spectrometry)
References
electrospray ionisation (ESI); spectrum
Sathish, Manda; Chetna, Jadala; Hari Krishna, Namballa; Shankaraiah, Nagula; Alarifi, Abdullah; Kamal, Ahmed; Journal of Organic Chemistry; vol. 81; nb. 5; (2016); p. 2159 - 2165, View in Reaxys
gas chromatogra- supporting inforphy mass specmation trometry (GCMS); spectrum
Manna, Srimanta; Jana, Sandipan; Saboo, Tapish; Maji, Arun; Maiti, Debabrata; Chemical Communications; vol. 49; nb. 46; (2013); p. 5286 - 5288, View in Reaxys; Pathe, Gulab Khushalrao; Ahmed, Naseem; Synthesis (Germany); vol. 47; nb. 22; (2015); p. 3542 - 3552; Art.No: SS-2015-Z0312-OP, View in Reaxys
high resolution supporting informass spectrome- mation try (HRMS); electrospray ionisation (ESI); timeof-flight mass spectra (TOFMS); spectrum
Chandrasekhar, Sosale; Shrinidhi, Annadka; Synthetic Communications; vol. 44; nb. 20; (2014); p. 3008 - 3018, View in Reaxys
Medchem (36) 1 of 36
Substance Effect
Cytotoxic
Bioassay Category
In Vitro (Efficacy)
Bioassay Name
In Vitro (others)
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Bioassay Details
Target : rat pituitary GH3 tumor cellsBioassay : cells treated with title comp. for 24 h; fixed; methylene blue added for 30 min, pH 8.5; absorption measured at 650 nm in microplate reader
Substance RN
2139334View in Reaxys
Substance Name
1458445
Substance Dose
10 µM
Measurement Parameter
LC50
Unit
µM
Quantitative value
10
Measurement pX
5
Kaap, Sylvia; Quentin, Iris; Tamiru, Dereje; Shaheen, Mohammed; Eger, Kurt; Steinfelder, Hans Juergen; Biochemical Pharmacology; vol. 65; nb. 4; (2003); p. 603 - 610, View in Reaxys 2 of 36
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Minimum fungicidal concentration of the compound dissolved in DMSO against Neisseria gonorrhoeae ATCC 49226 upon incubation for 24 h at 37 degree C by broth microdilution assay
Biological Species/NCBI Neisseria gonorrhoeae ATCC 49226 ID Substance RN
2139334View in Reaxys
Measurement Parameter
MFC
Unit
µg/mL
Measurement Object
Minimum fungicidal concentration
Qualitative value
=
Quantitative value
8
Measurement pX
4.48
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 3 of 36
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Minimum inhibitory concentration of the compound dissolved in DMSO against Cryptococcus neoformans ATCC 90112 by disk diffusion susceptibility assay; MIC = 3.12 - 6.25 ug/ disk
Biological Species/NCBI Cryptococcus neoformans ATCC 90112 ID Substance RN
2139334View in Reaxys
Qualitative Results
MIC = 3.12 - 6.25 ug/disk
Measurement Parameter
MIC
Unit
µg
Measurement Object
Minimum Inhibitory Concentration
Qualitative value
=
Quantitative value
6.25
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 4 of 36
Bioassay Category
In Vitro (Efficacy)
Copyright © 2017 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
9/24
2017-11-16 00:28:22
Bioassay Details
Minimum inhibitory concentration of the compound dissolved in DMSO against Stenotrophomonas maltophilia ATCC 13637 upon incubation for 24 h at 35 degree C by broth microdilution assay
Biological Species/NCBI Stenotrophomonas maltophilia ATCC 13637 ID Substance RN
2139334View in Reaxys
Measurement Parameter
MIC
Unit
µg/mL
Measurement Object
Minimum Inhibitory Concentration
Qualitative value
>
Quantitative value
64
Measurement pX
1
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 5 of 36
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Minimum inhibitory concentration of the compound dissolved in DMSO against Stenotrophomonas maltophilia ATCC 13637 by disk diffusion susceptibility assay
Biological Species/NCBI Stenotrophomonas maltophilia ATCC 13637 ID Substance RN
2139334View in Reaxys
Measurement Parameter
MIC
Unit
µg
Measurement Object
Minimum Inhibitory Concentration
Qualitative value
>
Quantitative value
100
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 6 of 36
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Minimum inhibitory concentration of the compound dissolved in DMSO against Escherichia coli ATCC 25922 by disk diffusion susceptibility assay
Biological Species/NCBI Escherichia coli ATCC 25922 ID Substance RN
2139334View in Reaxys
Measurement Parameter
MIC
Unit
µg
Measurement Object
Minimum Inhibitory Concentration
Qualitative value
>
Quantitative value
100
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 7 of 36
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Minimum inhibitory concentration of the compound dissolved in DMSO against Enterococcus faecalis ATCC 29212 by disk diffusion susceptibility assay; MIC = 50 - 100 ug/disk
Copyright © 2017 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
10/24
2017-11-16 00:28:22
Biological Species/NCBI Enterococcus faecalis ATCC 29212 ID Substance RN
2139334View in Reaxys
Qualitative Results
MIC = 50 - 100 ug/disk
Measurement Parameter
MIC
Unit
µg
Measurement Object
Minimum Inhibitory Concentration
Qualitative value
=
Quantitative value
100
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 8 of 36
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Minimum inhibitory concentration of the compound dissolved in DMSO against Streptococcus pneumoniae ATCC 6303 by disk diffusion susceptibility assay; MIC = 3.12 - 6.25 ug/disk
Biological Species/NCBI Streptococcus pneumoniae ATCC 6303 ID Substance RN
2139334View in Reaxys
Qualitative Results
MIC = 3.12 - 6.25 ug/disk
Measurement Parameter
MIC
Unit
µg
Measurement Object
Minimum Inhibitory Concentration
Qualitative value
=
Quantitative value
6.25
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 9 of 36
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Growth inhibition of the compound against human ovary cancer OVCAR-3 cells
Biological Species/NCBI Human ID Cells/Cell Lines
NIH:OVCAR-3
Substance RN
2139334View in Reaxys
Measurement Parameter
GI50
Unit
µg/mL
Measurement Object
Growth inhibition
Qualitative value
=
Quantitative value
0.42
Measurement pX
5.75
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 10 of 36
Bioassay Category
In Vitro (Efficacy)
Copyright © 2017 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
11/24
2017-11-16 00:28:22
Bioassay Details
Minimum inhibitory concentration of the compound dissolved in DMSO against Escherichia coli ATCC 25922 upon incubation for 24 h at 35 degree C by broth microdilution assay
Biological Species/NCBI Escherichia coli ATCC 25922 ID Substance RN
2139334View in Reaxys
Measurement Parameter
MIC
Unit
µg/mL
Measurement Object
Minimum Inhibitory Concentration
Qualitative value
>
Quantitative value
64
Measurement pX
1
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 11 of 36
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Minimum fungicidal concentration of the compound dissolved in DMSO against Cryptococcus neoformans ATCC 90112 upon incubation for 48 h at 35 degree C by broth microdilution assay
Biological Species/NCBI Cryptococcus neoformans ATCC 90112 ID Substance RN
2139334View in Reaxys
Measurement Parameter
MFC
Unit
µg/mL
Measurement Object
Minimum fungicidal concentration
Qualitative value
=
Quantitative value
16
Measurement pX
4.17
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 12 of 36
Substance Action on Target
Inhibitor
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Growth inhibition of the compound against human prostate cancer DU-145 cells
Biological Species/NCBI Human ID Cells/Cell Lines
DU 145
Substance RN
2139334View in Reaxys
Measurement Parameter
GI50
Unit
µg/mL
Measurement Object
Growth inhibition
Qualitative value
=
Quantitative value
1
Measurement pX
5.38
Copyright © 2017 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
12/24
2017-11-16 00:28:22
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 13 of 36
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Minimum inhibitory concentration of the compound dissolved in DMSO against Enterobacter cloacae ATCC 13047 by disk diffusion susceptibility assay
Biological Species/NCBI Enterobacter cloacae ATCC 13047 ID Substance RN
2139334View in Reaxys
Measurement Parameter
MIC
Unit
µg
Measurement Object
Minimum Inhibitory Concentration
Qualitative value
>
Quantitative value
100
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 14 of 36
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Minimum inhibitory concentration of the compound dissolved in DMSO against Cryptococcus neoformans ATCC 90112 upon incubation for 24 h at 35 degree C by broth microdilution assay
Biological Species/NCBI Cryptococcus neoformans ATCC 90112 ID Substance RN
2139334View in Reaxys
Measurement Parameter
MIC
Unit
µg/mL
Measurement Object
Minimum Inhibitory Concentration
Qualitative value
=
Quantitative value
16
Measurement pX
4.17
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 15 of 36
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Growth inhibition of the compound against human breast cancer MCF-7 cells; NA = Not available
Biological Species/NCBI Human ID Cells/Cell Lines
MCF-7
Substance RN
2139334View in Reaxys
Qualitative Results
NA = Not available
Measurement Parameter
GI50
Measurement Object
Growth inhibition
Qualitative value
ND
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys
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13/24
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16 of 36
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Minimum inhibitory concentration of the compound dissolved in DMSO against Staphylococcus aureus ATCC 29213 upon incubation for 24 h at 35 degree C by broth microdilution assay
Biological Species/NCBI Staphylococcus aureus ATCC 29213 ID Substance RN
2139334View in Reaxys
Measurement Parameter
MIC
Unit
µg/mL
Measurement Object
Minimum Inhibitory Concentration
Qualitative value
>
Quantitative value
64
Measurement pX
1
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 17 of 36
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Growth inhibition of the compound against human melanoma cancer SK-MEL-5 cells
Biological Species/NCBI Human ID Cells/Cell Lines
SK-MEL V
Substance RN
2139334View in Reaxys
Qualitative Results
NA = Not available
Measurement Parameter
GI50
Measurement Object
Growth inhibition
Qualitative value
ND
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 18 of 36
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Minimum inhibitory concentration of the compound dissolved in DMSO against Enterobacter cloacae ATCC 13047 upon incubation for 24 h at 35 degree C by broth microdilution assay
Biological Species/NCBI Enterobacter cloacae ATCC 13047 ID Substance RN
2139334View in Reaxys
Measurement Parameter
MIC
Unit
µg/mL
Measurement Object
Minimum Inhibitory Concentration
Qualitative value
>
Quantitative value
64
Measurement pX
1
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 19 of 36
Bioassay Category
In Vitro (Efficacy)
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14/24
2017-11-16 00:28:22
Bioassay Details
Minimum inhibitory concentration of the compound dissolved in DMSO against Micrococcus luteus presque isle 456 by disk diffusion susceptibility assay; MIC = 25 - 50 ug/disk
Biological Species/NCBI Micrococcus luteus PRESQUE ISLE 456 ID Substance RN
2139334View in Reaxys
Qualitative Results
MIC = 25 - 50 ug/disk
Measurement Parameter
MIC
Unit
µg
Measurement Object
Minimum Inhibitory Concentration
Qualitative value
=
Quantitative value
50
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 20 of 36
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Effective dose of the compound against murine leukemia P388 cells
Biological Species/NCBI Mus musculus ID Cells/Cell Lines
P388 cell line
Substance RN
2139334View in Reaxys
Measurement Parameter
EC50
Unit
µg/mL
Measurement Object
Effective dose
Qualitative value
=
Quantitative value
1.1
Measurement pX
5.34
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 21 of 36
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Growth inhibition of the compound against human CNS cancer SF268 cells; NA = Not available
Biological Species/NCBI Human ID Cells/Cell Lines
SF268
Substance RN
2139334View in Reaxys
Qualitative Results
NA = Not available
Measurement Parameter
GI50
Measurement Object
Growth inhibition
Qualitative value
ND
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 22 of 36
Bioassay Category
In Vitro (Efficacy)
Copyright © 2017 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
15/24
2017-11-16 00:28:22
Bioassay Details
Minimum inhibitory concentration of the compound dissolved in DMSO against Candida albicans ATCC 90028 upon incubation for 24 h at 35 degree C by broth microdilution assay
Biological Species/NCBI Candida albicans ATCC 90028 ID Substance RN
2139334View in Reaxys
Measurement Parameter
MIC
Unit
µg/mL
Measurement Object
Minimum Inhibitory Concentration
Qualitative value
=
Quantitative value
32
Measurement pX
3.87
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 23 of 36
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Minimum inhibitory concentration of the compound dissolved in DMSO against Neisseria gonorrhoeae ATCC 49226 by disk diffusion susceptibility assay; MIC = 0.78 - 1.56 ug/disk
Biological Species/NCBI Neisseria gonorrhoeae ATCC 49226 ID Substance RN
2139334View in Reaxys
Qualitative Results
MIC = 0.78 - 1.56 ug/disk
Measurement Parameter
MIC
Unit
µg
Measurement Object
Minimum Inhibitory Concentration
Qualitative value
=
Quantitative value
1.56
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 24 of 36
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Growth inhibition of the compound against human colon cancer KM20L2 cells
Biological Species/NCBI Human ID Cells/Cell Lines
KM-20L2
Substance RN
2139334View in Reaxys
Measurement Parameter
GI50
Unit
µg/mL
Measurement Object
Growth inhibition
Qualitative value
=
Quantitative value
1.3
Measurement pX
5.27
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys
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16/24
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25 of 36
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Minimum fungicidal concentration of the compound dissolved in DMSO against Candida albicans ATCC 90028 upon incubation for 24 h at 35 degree C by broth microdilution assay
Biological Species/NCBI Candida albicans ATCC 90028 ID Substance RN
2139334View in Reaxys
Measurement Parameter
MFC
Unit
µg/mL
Measurement Object
Minimum fungicidal concentration
Qualitative value
=
Quantitative value
32
Measurement pX
3.87
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 26 of 36
Substance Action on Target
Inhibitor
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Growth inhibition of the compound against human renal cancer A498 cells
Biological Species/NCBI Human ID Cells/Cell Lines
A-498
Substance RN
2139334View in Reaxys
Qualitative Results
NA = Not available
Measurement Parameter
GI50
Measurement Object
Growth inhibition
Qualitative value
ND
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 27 of 36
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Growth inhibition of the compound against human lung-NSC cancer NCI-H460 cells
Biological Species/NCBI Human ID Cells/Cell Lines
NCI-H460
Substance RN
2139334View in Reaxys
Measurement Parameter
GI50
Unit
µg/mL
Measurement Object
Growth inhibition
Qualitative value
=
Quantitative value
1.1
Measurement pX
5.34
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17/24
2017-11-16 00:28:22
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 28 of 36
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Minimum inhibitory concentration of the compound dissolved in DMSO against Streptococcus pneumoniae ATCC 6303 upon incubation for 24 h at 35 degree C by broth microdilution assay
Biological Species/NCBI Streptococcus pneumoniae ATCC 6303 ID Substance RN
2139334View in Reaxys
Measurement Parameter
MIC
Unit
µg/mL
Measurement Object
Minimum Inhibitory Concentration
Qualitative value
>
Quantitative value
64
Measurement pX
1
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 29 of 36
Target Name
Tubulin
Target Synonyms
tubulin
Target, Subunit, Species Tubulin Target Mutant/Chimera Details
Tubulin:Wild
Substance Action on Target
Inhibitor
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Inhibitory concentration of the compound against tubulin polymerization
Substance RN
2139334View in Reaxys
Measurement Parameter
IC50
Unit
µM
Qualitative value
=
Quantitative value
4.5
Deviation
0.2
Measurement pX
5.35
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 30 of 36
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Minimum inhibitory concentration of the compound dissolved in DMSO against Staphylococcus aureus ATCC 29213 by disk diffusion susceptibility assay; MIC = 12.5 - 25 ug/disk
Biological Species/NCBI Staphylococcus aureus ATCC 29213 ID Substance RN
2139334View in Reaxys
Qualitative Results
MIC = 12.5 - 25 ug/disk
Measurement Parameter
MIC
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18/24
2017-11-16 00:28:22
Unit
µg
Measurement Object
Minimum Inhibitory Concentration
Qualitative value
=
Quantitative value
25
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 31 of 36
Substance Action on Target
Inhibitor
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Growth inhibition of the compound against human pancreatic cancer BXPC-3 cells
Biological Species/NCBI Human ID Cells/Cell Lines
BXPC-3
Substance RN
2139334View in Reaxys
Measurement Parameter
GI50
Unit
µg/mL
Measurement Object
Growth inhibition
Qualitative value
=
Quantitative value
1.4
Measurement pX
5.23
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 32 of 36
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Minimum inhibitory concentration of the compound dissolved in DMSO against Neisseria gonorrhoeae ATCC 49226 upon incubation for 24 h at 37 degree C by broth microdilution assay
Biological Species/NCBI Neisseria gonorrhoeae ATCC 49226 ID Substance RN
2139334View in Reaxys
Measurement Parameter
MIC
Unit
µg/mL
Measurement Object
Minimum Inhibitory Concentration
Qualitative value
=
Quantitative value
4
Measurement pX
4.78
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 33 of 36
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Minimum inhibitory concentration of the compound dissolved in DMSO against Micrococcus luteus presque isle 456 upon incubation for 24 h at 35 degree C by broth microdilution assay
Biological Species/NCBI Micrococcus luteus PRESQUE ISLE 456 ID Substance RN
2139334View in Reaxys
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19/24
2017-11-16 00:28:22
Measurement Parameter
MIC
Unit
µg/mL
Measurement Object
Minimum Inhibitory Concentration
Qualitative value
>
Quantitative value
64
Measurement pX
1
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 34 of 36
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Growth inhibition of the compound against human CNS cancer SF295 cells
Biological Species/NCBI Human ID Cells/Cell Lines
SF-295
Substance RN
2139334View in Reaxys
Measurement Parameter
GI50
Unit
µg/mL
Measurement Object
Growth inhibition
Qualitative value
=
Quantitative value
1.3
Measurement pX
5.27
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 35 of 36
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Minimum inhibitory concentration of the compound dissolved in DMSO against Candida albicans ATCC 90028 by disk diffusion susceptibility assay; MIC = 3.12 - 6.25 ug/disk
Biological Species/NCBI Candida albicans ATCC 90028 ID Substance RN
2139334View in Reaxys
Qualitative Results
MIC = 3.12 - 6.25 ug/disk
Measurement Parameter
MIC
Unit
µg
Measurement Object
Minimum Inhibitory Concentration
Qualitative value
=
Quantitative value
6.25
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys 36 of 36
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Minimum inhibitory concentration of the compound dissolved in DMSO against Enterococcus faecalis ATCC 29212 upon incubation for 24 h at 35 degree C by broth microdilution assay
Biological Species/NCBI Enterococcus faecalis ATCC 29212 ID
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20/24
2017-11-16 00:28:22
Substance RN
2139334View in Reaxys
Measurement Parameter
MIC
Unit
µg/mL
Measurement Object
Minimum Inhibitory Concentration
Qualitative value
>
Quantitative value
64
Measurement pX
1
Pettit, Robin K.; Pettit, George R.; Hamel, Ernest; Hogan, Fiona; Moser, Bryan R.; Wolf, Sonja; Pon, Sandy; Chapuis, Jean-Charles; Schmidt, Jean M.; Bioorganic and Medicinal Chemistry; vol. 17; nb. 18; (2009); p. 6606 6612, View in Reaxys
Reaxys ID 2623048 View in Reaxys
2/3 CAS Registry Number: 6316-70-7 Chemical Name: 3,4,5-trimethoxy-β-nitrostyrene; 1,2,3-trimethoxy-5-(2-nitroethenyl)benzene; 1,2,3-trimethoxy-5-(2-nitrovinyl)benzene; 2-(3,4,5-trimethoxyphenyl)-1-nitroethene; β-nitro-3,4,5-trimethoxystyrene; 3,4,5-trimethyl-β-nitrostyrene; 3,4,5-trimethoxy-β-nitro-styrene Linear Structure Formula: C11H13NO5 Molecular Formula: C11H13NO5 Molecular Weight: 239.228 Type of Substance: isocyclic InChI Key: PEPYBEJQAIGLRE-UHFFFAOYSA-N Note:
O O
O N O
O
Substance Label (23) Label References 1
Li, Guangxun; Wu, Lei; Lv, Gang; Liu, Hongxin; Fu, Qingquan; Zhang, Xiaomei; Tang, Zhuo; Chemical Communications; vol. 50; nb. 47; (2014); p. 6246 - 6248, View in Reaxys; Sharma, Pankaj; Kumar, A. Niggula P.; Senwar, Kishna R.; Forero-Doria, Oscar; Nachtigall, Fabiane M.; Santos, Leonardo S.; Shankaraiah; Journal of the Brazilian Chemical Society; vol. 28; nb. 4; (2017); p. 589 - 597, View in Reaxys
2h
Quintard, Adrien; Rodriguez, Jean; Organic Letters; vol. 19; nb. 3; (2017); p. 722 - 725, View in Reaxys
5a
Sridhar, Gattu; Somnath, Mudavath; Sharma, Gangavaram V. M.; Prashanth, Thodupunuri; Synthetic Communications; vol. 47; nb. 6; (2017); p. 551 - 556, View in Reaxys
3l
Wang, Xiao; Wu, Lin; Yang, Peng; Song, Xiang-Jia; Ren, Hong-Xia; Peng, Lin; Wang, Li-Xin; Organic Letters; vol. 19; nb. 12; (2017); p. 3051 - 3054, View in Reaxys
4j
Rombola, Michael; Sumaria, Chintan S.; Montgomery, Thomas D.; Rawal, Viresh H.; Journal of the American Chemical Society; vol. 139; nb. 15; (2017); p. 5297 - 5300, View in Reaxys
2
Bhattacharjee, Suchandra; Khan, Abu T.; Tetrahedron Letters; vol. 57; nb. 27-28; (2016); p. 2994 - 2997, View in Reaxys
5
Yang, Changjiang; Liu, Wei; He, Zijian; He, Zhengjie; Organic Letters; vol. 18; nb. 19; (2016); p. 4936 4939, View in Reaxys
2d
Keene, Craig; Kuerti, Laszlo; Synthesis (Germany); vol. 45; nb. 13; (2013); p. 1719 - 1729; Art.No: SS-2013-C0260-FA, View in Reaxys; Acosta, Paola; Becerra, Diana; Goudedranche, Sébastien; Quiroga, Jairo; Constantieux, Thierry; Bonne, Damien; Rodriguez, Jean; Synlett; vol. 26; nb. 11; (2015); p. 1591 - 1595; Art.No: ST-2015-B0154-L, View in Reaxys
2i
Naciuk, Fabricio F.; Vargas, Debora Z.; D'oca, Caroline R. M.; Moro, Celso C.; Russowsky, Dennis; New Journal of Chemistry; vol. 39; nb. 3; (2015); p. 1643 - 1653, View in Reaxys
5e
Flores-Ferrndiz, Jess; Stiven, Alexander; Sotorros, Lia; Gmez-Bengoa, Enrique; Chinchilla, Rafael; Tetrahedron Asymmetry; vol. 26; nb. 17; (2015); p. 970 - 979; Art.No: 59347, View in Reaxys
3e
Balachandra, Biguvu; Shanmugam, Sivakumar; Muneeswaran, Thillaichidambaram; Ramakritinan, Muthiah; RSC Advances; vol. 5; nb. 79; (2015); p. 64781 - 64789, View in Reaxys
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2c
Rahmani-Nezhad, Samira; Safavi, Maliheh; Pordeli, Mahboobeh; Ardestani, Sussan Kabudanian; Khosravani, Leila; Pourshojaei, Yaghoub; Mahdavi, Mohammad; Emami, Saeed; Foroumadi, Alireza; Shafiee, Abbas; European Journal of Medicinal Chemistry; vol. 86; (2014); p. 562 - 569, View in Reaxys
2m
Wu, Lei; Li, Guangxun; Fu, Qingquan; Yu, Luoting; Tang, Zhuo; Organic and Biomolecular Chemistry; vol. 11; nb. 3; (2013); p. 443 - 447, View in Reaxys
27
Bourry, Anne; Pitard, Franck; Rigo, Benoit; Sanz, Gerard; Camus, Fabrice; Norberg, Bernadette; Durant, Francois; Couturier, Daniel; Journal of Heterocyclic Chemistry; vol. 39; nb. 1; (2002); p. 109 - 118, View in Reaxys
2e (R3=H, R4,5,6=OCH3)
Brahmbhatt; Hirani; Pandya; Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry; vol. 39; nb. 3; (2000); p. 233 - 235, View in Reaxys
1. intermed. to 4
Silveira, Claudio C.; Bernardi, Carmem R.; Braga, Antonio L.; Kaufman, Teodoro S.; Tetrahedron Letters; vol. 40; nb. 27; (1999); p. 4969 - 4972, View in Reaxys
5c
Bobowski; West; Omecinsky; Journal of Heterocyclic Chemistry; vol. 29; nb. 1; (1992); p. 33 - 49, View in Reaxys
13
Kohno; Sasao; Murahashi; Bulletin of the Chemical Society of Japan; vol. 63; nb. 4; (1990); p. 1252 - 1254, View in Reaxys
11h
Hassner, Alfred; Dehaen, Wim; Journal of Organic Chemistry; vol. 55; nb. 20; (1990); p. 5505 - 5510, View in Reaxys
3
Tischer, Thomas; Toke, Laszlo; Toth, Gabor; Acta Chimica Hungarica; vol. 127; nb. 2; (1990); p. 171 172, View in Reaxys
precursor of 1
Dauzonne; Royer; Chemical and Pharmaceutical Bulletin; vol. 34; nb. 4; (1986); p. 1628 - 1633, View in Reaxys
prod.18
Aranda,G.; Chimica Therapeutica; vol. 6; (1971); p. 262 - 267, View in Reaxys
7, R=3,4,5(OMe)3
Seebach,D.; Leitz,H.F.; Angewandte Chemie; vol. 83; (1971); p. 542 - 544, View in Reaxys
Druglikeness (1) 1 of 1
LogP
1.974
H Bond Donors
0
H Bond Acceptors
0
Rotatable Bonds
5
TPSA
73.51
Lipinski Number
4
Veber Number
2
Melting Point (6) 1 of 6
Melting Point [°C]
120 - 123
Solvent (Melting Point)
isopropyl alcohol
Zheng, Can-Hui; Chen, Jun; Liu, Jia; Zhou, Xiao-Tian; Liu, Na; Shi, Duo; Huang, Jing-Jing; Lv, Jia-Guo; Zhu, Ju; Zhou, You-Jun; Archiv der Pharmazie; vol. 345; nb. 6; (2012); p. 454 - 462, View in Reaxys 2 of 6
Melting Point [°C]
124 - 125
Solvent (Melting Point)
isopropyl alcohol
Mur Blanch, Nuria; Chabot, Guy G.; Quentin, Lionel; Scherman, Daniel; Bourg, Stephane; Dauzonne, Daniel; European Journal of Medicinal Chemistry; vol. 54; (2012); p. 22 - 32, View in Reaxys 3 of 6
Melting Point [°C]
121 - 123
Rodriguez, Jose M.; Dolors Pujol; Tetrahedron Letters; vol. 52; nb. 21; (2011); p. 2629 - 2632, View in Reaxys 4 of 6
Melting Point [°C]
125.5 - 126.5
Solvent (Melting Point)
propan-2-ol
Dauzonne; Royer; Chemical and Pharmaceutical Bulletin; vol. 34; nb. 4; (1986); p. 1628 - 1633, View in Reaxys 5 of 6
Melting Point [°C]
120 - 121
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Spaeth; Monatshefte fuer Chemie; vol. 40; (1919); p. 138; Monatshefte fuer Chemie; vol. 42; (1921); p. 263, View in Reaxys 6 of 6
Melting Point [°C]
119 - 120
Solvent (Melting Point)
ethanol
Mauthner; Journal fuer Praktische Chemie (Leipzig); vol. <2> 92; (1915); p. 200, View in Reaxys Crystal Property Description (2) Colour & Other References Properties yellow
Zheng, Can-Hui; Chen, Jun; Liu, Jia; Zhou, Xiao-Tian; Liu, Na; Shi, Duo; Huang, Jing-Jing; Lv, JiaGuo; Zhu, Ju; Zhou, You-Jun; Archiv der Pharmazie; vol. 345; nb. 6; (2012); p. 454 - 462, View in Reaxys
gelbe Blaettchen oder Nadeln
Mauthner; Journal fuer Praktische Chemie (Leipzig); vol. <2> 92; (1915); p. 200, View in Reaxys
NMR Spectroscopy (2) 1 of 2
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
300
Mur Blanch, Nuria; Chabot, Guy G.; Quentin, Lionel; Scherman, Daniel; Bourg, Stephane; Dauzonne, Daniel; European Journal of Medicinal Chemistry; vol. 54; (2012); p. 22 - 32, View in Reaxys; Qian, Wangke; Lu, Weijian; Sun, Haifeng; Li, Zeng; Zhu, Liyuan; Zhao, Rui; Zhang, Lei; Zhou, Shengbin; Zhou, Yu; Jiang, Hualiang; Zhen, Xuechu; Liu, Hong; Bioorganic and Medicinal Chemistry; vol. 20; nb. 15; (2012); p. 4862 - 4871, View in Reaxys 2 of 2
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
75
Mur Blanch, Nuria; Chabot, Guy G.; Quentin, Lionel; Scherman, Daniel; Bourg, Stephane; Dauzonne, Daniel; European Journal of Medicinal Chemistry; vol. 54; (2012); p. 22 - 32, View in Reaxys IR Spectroscopy (1) 1 of 1
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
sodium chloride
Mur Blanch, Nuria; Chabot, Guy G.; Quentin, Lionel; Scherman, Daniel; Bourg, Stephane; Dauzonne, Daniel; European Journal of Medicinal Chemistry; vol. 54; (2012); p. 22 - 32, View in Reaxys Mass Spectrometry (2) Description (Mass References Spectrometry) ESI (Electrospray ionisation); Spectrum
Mur Blanch, Nuria; Chabot, Guy G.; Quentin, Lionel; Scherman, Daniel; Bourg, Stephane; Dauzonne, Daniel; European Journal of Medicinal Chemistry; vol. 54; (2012); p. 22 - 32, View in Reaxys
LCMS (Liquid chromatography mass spectrometry); ESI (Electrospray ionisation); Negative ion
Qian, Wangke; Lu, Weijian; Sun, Haifeng; Li, Zeng; Zhu, Liyuan; Zhao, Rui; Zhang, Lei; Zhou, Shengbin; Zhou, Yu; Jiang, Hualiang; Zhen, Xuechu; Liu, Hong; Bioorganic and Medicinal Chemistry; vol. 20; nb. 15; (2012); p. 4862 - 4871, View in Reaxys
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spectroscopy; Spectrum
Reaxys ID 9908449 View in Reaxys
3/3 Linear Structure Formula: C11H13NO5 Molecular Formula: C11H13NO5 Molecular Weight: 239.228 Type of Substance: isocyclic InChI Key: PEPYBEJQAIGLRE-PLNGDYQASA-N Note:
O O
Z O
O
N O
Substance Label (1) Label References 4a
Pradhan, Prasun K.; Dey, Sumit; Jaisankar, Parasuraman; Giri, Venkatachalam S.; Synthetic Communications; vol. 35; nb. 7; (2005); p. 913 - 922, View in Reaxys
Druglikeness (1) 1 of 1
LogP
1.974
H Bond Donors
0
H Bond Acceptors
0
Rotatable Bonds
5
TPSA
73.51
Lipinski Number
4
Veber Number
2
Copyright © 2017 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
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