Query Query
1. Query O
Results
Date
2 substances in Reaxys
2018-07-31 10h:36m:12s (UTC)
H 2N
Search as: As drawn ))
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Reaxys ID 3650932 View in Reaxys
O
1/2 CAS Registry Number: 125802-07-5 Chemical Name: 1-(3-methoxyphenyl)cyclohexan-1-amine; {1-[3(methyloxy)phenyl]cyclohexyl}amine; 1-(3-methoxyphenyl)-cyclohexylamine Linear Structure Formula: C13H19NO Molecular Formula: C13H19NO Molecular Weight: 205.3 Type of Substance: isocyclic InChI Key: HCAWFOVQBDALEZ-UHFFFAOYSA-N Note:
H 2N
Substance Label (5) Label References 58
Patent; JORTAN PHARMACEUTICALS INC.; ANKALA, Sudha V.; LILLY, John C.; PEDDABUDDI, Gopal; (180 pag.); WO2017/66742; (2017); (A1) English, View in Reaxys
S19
Xu, Fan; Qian, Xiang-Yang; Li, Yan-Jie; Xu, Hai-Chao; Organic Letters; vol. 19; nb. 23; (2017); p. 6332 - 6335, View in Reaxys
F41
Patent; GLAXO GROUP LIMITED; WO2004/50619; (2004); (A1) English, View in Reaxys
9
Haradahira, Terushi; Sasaki, Sigeki; Maeda, Minoru; Kobayashi, Kaoru; Inoue, Osamu; Tomita, Urara; Nishikawa, Toru; Suzuki, Kazutoshi; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 41; nb. 9; (1998); p. 843 - 858, View in Reaxys
19 free base
Thurkauf, Andrew; Costa, Brian de; Yamaguchi, Shun-ichi; Mattson, Mariena V.; Jacobson, Arthur E.; et al.; Journal of Medicinal Chemistry; vol. 33; nb. 5; (1990); p. 1452 - 1458, View in Reaxys
Druglikeness (1) 1 of 1
LogP
2.64
H Bond Donors
1
H Bond Acceptors
1
Rotatable Bonds
2
TPSA
35.25
Lipinski Number
4
Veber Number
2
Derivative (1) Derivative
References
1-(3-methoxyphen- Thurkauf, Andrew; Costa, Brian de; Yamaguchi, Shun-ichi; Mattson, Mariena V.; Jacobson, Arthur E.; et al.; yl)-cyclohexylaJournal of Medicinal Chemistry; vol. 33; nb. 5; (1990); p. 1452 - 1458, View in Reaxys mine hydrochloride Crystal Property Description (2) Colour & Other Location Properties
References
colourless
Paragraph 0198
yellow
supporting informa- Xu, Fan; Qian, Xiang-Yang; Li, Yan-Jie; Xu, Hai-Chao; Organic Letters; vol. 19; nb. 23; tion (2017); p. 6332 - 6335, View in Reaxys
Patent; JORTAN PHARMACEUTICALS INC.; ANKALA, Sudha V.; LILLY, John C.; PEDDABUDDI, Gopal; (180 pag.); WO2017/66742; (2017); (A1) English, View in Reaxys
NMR Spectroscopy (2) 1 of 2
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 400 scopy) [MHz] Location
supporting information
Copyright © 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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Xu, Fan; Qian, Xiang-Yang; Li, Yan-Jie; Xu, Hai-Chao; Organic Letters; vol. 19; nb. 23; (2017); p. 6332 - 6335, View in Reaxys 2 of 2
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 101 scopy) [MHz] Location
supporting information
Xu, Fan; Qian, Xiang-Yang; Li, Yan-Jie; Xu, Hai-Chao; Organic Letters; vol. 19; nb. 23; (2017); p. 6332 - 6335, View in Reaxys IR Spectroscopy (1) 1 of 1
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
neat liquid
Location
supporting information
Xu, Fan; Qian, Xiang-Yang; Li, Yan-Jie; Xu, Hai-Chao; Organic Letters; vol. 19; nb. 23; (2017); p. 6332 - 6335, View in Reaxys Mass Spectrometry (3) Description (Mass Location Spectrometry) high resolution mass spectrometry (HRMS); electrospray ionisation (ESI); time-offlight mass spectra (TOFMS); spectrum
Comment (Mass Spectrometry)
supporting information
ESI (Electrospray ionisation)
References Xu, Fan; Qian, Xiang-Yang; Li, Yan-Jie; Xu, Hai-Chao; Organic Letters; vol. 19; nb. 23; (2017); p. 6332 - 6335, View in Reaxys
Molecular peak
Patent; ELAN PHARMACEUTICALS, INC.; WO2005/87215; (2005); (A1) English, View in Reaxys
Molecular peak
Patent; GLAXO GROUP LIMITED; WO2004/50619; (2004); (A1) English, View in Reaxys
Medchem (1) 1 of 1
Target Name
Glutamate receptor ionotropic, NMDA 2D
Target Synonyms
eb11; glun2d; glutamate; glutamate receptor ionotropic, nmda 2d; grin2d; n-methyl d-aspartate receptor subtype 2d; nmdar2d; nr2d
Target, Subunit, Species
Glutamate receptor ionotropic, NMDA 2D
Target Mutant/Chimera Details
Glutamate receptor ionotropic, NMDA 2D:Wild
Substance Action on Target
Radioligand (/ligand)
Bioassay Category
In Vitro (Efficacy)
Bioassay Details
Binding affinity of the compound towards NMDA receptor
Substance RN
3650932View in Reaxys
Measurement Parameter
Ki (inhibition constant)
Unit
µM
Qualitative value
=
Quantitative value
0.563
Measurement pX
6.25
Copyright © 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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Reaxys ID 3634378 View in Reaxys
2/2
Cl
CAS Registry Number: 125802-06-4 Chemical Name: 1-(3-methoxyphenyl)-cyclohexylamine hydrochloride Linear Structure Formula: C13H19NO*ClH Molecular Formula: C13H19NO*ClH Molecular Weight: 241.761 Type of Substance: isocyclic InChI Key: NKLOFEKZVVGNHB-UHFFFAOYSA-N Note:
H
H 2N
O
Substance Label (1) Label References 19
Thurkauf, Andrew; Costa, Brian de; Yamaguchi, Shun-ichi; Mattson, Mariena V.; Jacobson, Arthur E.; et al.; Journal of Medicinal Chemistry; vol. 33; nb. 5; (1990); p. 1452 - 1458, View in Reaxys
Druglikeness (1) 1 of 1
LogP
3.152
H Bond Donors
1
H Bond Acceptors
1
Rotatable Bonds
2
TPSA
35.25
Lipinski Number
4
Veber Number
2
Melting Point (1) 1 of 1
Melting Point [°C]
195 - 196
Solvent (Melting Point)
ethyl acetate
Thurkauf, Andrew; Costa, Brian de; Yamaguchi, Shun-ichi; Mattson, Mariena V.; Jacobson, Arthur E.; et al.; Journal of Medicinal Chemistry; vol. 33; nb. 5; (1990); p. 1452 - 1458, View in Reaxys Mass Spectrometry (1) Description (Mass Comment (Mass Spectrometry) Spectrometry)
References
ESI (Electrospray ionisation)
Patent; ELAN PHARMACEUTICALS, INC.; WO2005/70407; (2005); (A1) English, View in Reaxys
Molecular peak
Medchem (3) 1 of 3
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
Cell Fraction
Membrane
Substance RN
3634378View in Reaxys
Substance Name
Cpd 19
Measurement Parameter
Ki (inhibition constant)
Copyright © 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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Unit
nM
Quantitative value
563
Measurement pX
6.25
Concomitants: Compound RN
1246605; 1246605
Concomitants: Compound name
TCP; [3H]-TCP
Concomitants: Compound role
NSB; RAD
Thurkauf; De Costa; Yamaguchi; Mattson; Jacobson; Rice; Rogawski; Journal of Medicinal Chemistry; vol. 33; nb. 5; (1990); p. 1452 - 1458, View in Reaxys 2 of 3
Bioassay Category
In Vivo (Animal models)
Bioassay Name
Inverted Screen
Biological Species/NCBI ID
Swiss Webster mouse
Substance RN
3634378View in Reaxys
Substance Name
Cpd 19
Measurement Parameter
ED50
Unit
mg/kg
Measurement Object
Motor activity
Quantitative value
21.4
Thurkauf; De Costa; Yamaguchi; Mattson; Jacobson; Rice; Rogawski; Journal of Medicinal Chemistry; vol. 33; nb. 5; (1990); p. 1452 - 1458, View in Reaxys 3 of 3
Bioassay Category
In Vivo (Animal models)
Bioassay Name
In vivo Measurement
Biological Species/NCBI ID
Swiss Webster mouse
Substance RN
3634378View in Reaxys
Substance Name
Cpd 19
Substance Route of Adm.
intraperitoneal administration
Substance Dosing Regimen
Single
Measurement Parameter
ED50
Unit
mg/kg
Measurement Object
Anticonvulsant activity
Quantitative value
14.78
Thurkauf; De Costa; Yamaguchi; Mattson; Jacobson; Rice; Rogawski; Journal of Medicinal Chemistry; vol. 33; nb. 5; (1990); p. 1452 - 1458, View in Reaxys
Copyright Š 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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