Rho kinase inhibitor IV   

GtoPdb Ligand ID: 6033

Synonyms: glycyl-H 1152
Compound class: Synthetic organic
Comment: This is compound 18 in [3]. It is a selective and potent Rho kinase inhibitor
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 104.98
Molecular weight 376.16
XLogP 0.5
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NCC(=O)N1CCCN(C(C1)C)S(=O)(=O)c1cccc2c1c(C)cnc2
Isomeric SMILES NCC(=O)N1CCCN([C@H](C1)C)S(=O)(=O)c1cccc2c1c(C)cnc2
InChI InChI=1S/C18H24N4O3S/c1-13-10-20-11-15-5-3-6-16(18(13)15)26(24,25)22-8-4-7-21(12-14(22)2)17(23)9-19/h3,5-6,10-11,14H,4,7-9,12,19H2,1-2H3/t14-/m0/s1
InChI Key CMKMGFAUKPAOMG-AWEZNQCLSA-N
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
Rho associated coiled-coil containing protein kinase 2 Hs Inhibitor Inhibition 7.9 pIC50 - 3
pIC50 7.9 (IC50 1.18x10-8 M) [3]
aurora kinase A Hs Inhibitor Inhibition 5.6 pIC50 - 3
pIC50 5.6 (IC50 2.35x10-6 M) [3]