compound 22 [PMID: 20462760]   

GtoPdb Ligand ID: 8205

Compound class: Synthetic organic
Comment: Compound 22 is reported in [1] as a potent inhibitor of Rho kinases 1 and 2 (ROCK1 and ROCK2).
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 73.99
Molecular weight 367.11
XLogP 3.36
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(C(c1ccccc1)NC1CC1)Nc1cc2cc[nH]c(=O)c2cc1Cl
Isomeric SMILES O=C(C(c1ccccc1)NC1CC1)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChI InChI=1S/C20H18ClN3O2/c21-16-11-15-13(8-9-22-19(15)25)10-17(16)24-20(26)18(23-14-6-7-14)12-4-2-1-3-5-12/h1-5,8-11,14,18,23H,6-7H2,(H,22,25)(H,24,26)
InChI Key SKYALJGMRAGHEN-UHFFFAOYSA-N
References
1. Wu F, Büttner FH, Chen R, Hickey E, Jakes S, Kaplita P, Kashem MA, Kerr S, Kugler S, Paw Z et al.. (2010)
Substituted 2H-isoquinolin-1-one as potent Rho-Kinase inhibitors. Part 1: Hit-to-lead account.
Bioorg. Med. Chem. Lett., 20 (11): 3235-9. [PMID:20462760]