NBI-35965   

GtoPdb Ligand ID: 11025

Synonyms: NBI 35965 | NBI35965
Compound class: Synthetic organic
Comment: Potent and selective CRF1 receptor antagonist, Marketed as NBI 35965 hydrochloride.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 33.95
Molecular weight 400.12
XLogP 6.34
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CC[C@H]1Cn2nc(c3c2c(N1CC1CC1)cc(n3)C)c1ccc(cc1Cl)Cl
Isomeric SMILES CC[C@H]1Cn2nc(c3c2c(N1CC1CC1)cc(n3)C)c1ccc(cc1Cl)Cl
InChI InChI=1S/C21H22Cl2N4/c1-3-15-11-27-21-18(26(15)10-13-4-5-13)8-12(2)24-20(21)19(25-27)16-7-6-14(22)9-17(16)23/h6-9,13,15H,3-5,10-11H2,1-2H3/t15-/m0/s1
InChI Key SUCZRVASFXLXDM-HNNXBMFYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(10S)-9-(cyclopropylmethyl)-3-(2,4-dichlorophenyl)-10-ethyl-6-methyl-1,2,5,9-tetrazatricyclo[6.3.1.0^4,12]dodeca-2,4,6,8(12)-tetraene
Synonyms
NBI 35965 | NBI35965
Database Links
ChEMBL Ligand CHEMBL380800
GtoPdb PubChem SID 405560466
PubChem CID 11713007
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