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
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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
Bioactivity Comments
Compound 32 inhibition of ROCK2 translates to improved aortic ring potency, compared to a previously identified dual ROCK1/2 inhibitor hit compound , in rat studies [1].
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Rho associated coiled-coil containing protein kinase 2 Hs Inhibitor Inhibition 8.4 pIC50 - 1
pIC50 8.4 (IC50 4x10-9 M) [1]
protein kinase N2 Hs Inhibitor Inhibition 7.8 pIC50 - 1
pIC50 7.8 (IC50 1.4x10-8 M) [1]
Protein kinase G (PKG) 2 Hs Inhibitor Inhibition 7.6 pIC50 - 1
pIC50 7.6 (IC50 2.4x10-8 M) [1]