GSK269962A   

GtoPdb Ligand ID: 8037

Synonyms: aminofurazanyl-azabenzimidazole 6n | GSK-269962A | GSK269962
Compound class: Synthetic organic
Comment: GSK269962A [1] is an inhibitor that can be used as a tool compound to study the activity of the AGC family protein kinases ROCK1 and ROCK2. GSK269962A has some off-target activity against the protein kinases MSK1 and RSK1.
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 155.68
Molecular weight 570.23
XLogP 3.7
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCn1c(nc2c1cc(nc2)Oc1cccc(c1)NC(=O)c1ccc(cc1)OCCN1CCOCC1)c1nonc1N
Isomeric SMILES CCn1c(nc2c1cc(nc2)Oc1cccc(c1)NC(=O)c1ccc(cc1)OCCN1CCOCC1)c1nonc1N
InChI InChI=1S/C29H30N8O5/c1-2-37-24-17-25(31-18-23(24)33-28(37)26-27(30)35-42-34-26)41-22-5-3-4-20(16-22)32-29(38)19-6-8-21(9-7-19)40-15-12-36-10-13-39-14-11-36/h3-9,16-18H,2,10-15H2,1H3,(H2,30,35)(H,32,38)
InChI Key YOVNFNXUCOWYSG-UHFFFAOYSA-N
References
1. Doe C, Bentley R, Behm DJ, Lafferty R, Stavenger R, Jung D, Bamford M, Panchal T, Grygielko E, Wright LL et al.. (2007)
Novel Rho kinase inhibitors with anti-inflammatory and vasodilatory activities.
J. Pharmacol. Exp. Ther., 320 (1): 89-98. [PMID:17018693]