Rho kinase inhibitor IV   Click here for help

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
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2D Structure
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Physico-chemical Properties
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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
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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
1. Anastassiadis T, Deacon SW, Devarajan K, Ma H, Peterson JR. (2011)
Comprehensive assay of kinase catalytic activity reveals features of kinase inhibitor selectivity.
Nat Biotechnol, 29 (11): 1039-45. [PMID:22037377]
2. Gao Y, Davies SP, Augustin M, Woodward A, Patel UA, Kovelman R, Harvey KJ. (2013)
A broad activity screen in support of a chemogenomic map for kinase signalling research and drug discovery.
Biochem J, 451 (2): 313-28. [PMID:23398362]
3. Tamura M, Nakao H, Yoshizaki H, Shiratsuchi M, Shigyo H, Yamada H, Ozawa T, Totsuka J, Hidaka H. (2005)
Development of specific Rho-kinase inhibitors and their clinical application.
Biochim Biophys Acta, 1754 (1-2): 245-52. [PMID:16213195]