NBI-35965   Click here for help

GtoPdb Ligand ID: 11025

Synonyms: NBI 35965 | NBI35965
Compound class: Synthetic organic
Comment: Potent and selective CRF1 receptor antagonist, Marketed as NBI 35965 hydrochloride.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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
References
1. Million M, Grigoriadis DE, Sullivan S, Crowe PD, McRoberts JA, Zhou H, Saunders PR, Maillot C, Mayer EA, Taché Y. (2003)
A novel water-soluble selective CRF1 receptor antagonist, NBI 35965, blunts stress-induced visceral hyperalgesia and colonic motor function in rats.
Brain Res, 985 (1): 32-42. [PMID:12957366]