compound 32 [PMID: 20471253]   

GtoPdb Ligand ID: 8184

Compound class: Synthetic organic
Comment: Compound 32 was identified as a Rho kinase 2 (ROCK2) inhibitor [1].
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 73.99
Molecular weight 401.07
XLogP 3.85
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(C1CNCC1c1ccc(cc1)Cl)Nc1cc2cc[nH]c(=O)c2cc1Cl
Isomeric SMILES O=C([C@@H]1CNC[C@H]1c1ccc(cc1)Cl)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChI InChI=1S/C20H17Cl2N3O2/c21-13-3-1-11(2-4-13)15-9-23-10-16(15)20(27)25-18-7-12-5-6-24-19(26)14(12)8-17(18)22/h1-8,15-16,23H,9-10H2,(H,24,26)(H,25,27)/t15-,16+/m0/s1
InChI Key XBFAFSAUQFDEOK-JKSUJKDBSA-N
References
1. Bosanac T, Hickey ER, Ginn J, Kashem M, Kerr S, Kugler S, Li X, Olague A, Schlyer S, Young ER. (2010)
Substituted 2H-isoquinolin-1-ones as potent Rho-kinase inhibitors: part 3, aryl substituted pyrrolidines.
Bioorg. Med. Chem. Lett., 20 (12): 3746-9. [PMID:20471253]