GSK429286A   

GtoPdb Ligand ID: 9356

Synonyms: compound 15 [PMID: 17201405]
Compound class: Synthetic organic
Comment: GSK429286A is a selective small molecule tool inhibitor of Rho kinase 1 (ROCK1) [1].
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 86.88
Molecular weight 432.12
XLogP 3.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C1NC(=C(C(C1)c1ccc(cc1)C(F)(F)F)C(=O)Nc1cc2cn[nH]c2cc1F)C
Isomeric SMILES O=C1NC(=C(C(C1)c1ccc(cc1)C(F)(F)F)C(=O)Nc1cc2cn[nH]c2cc1F)C
InChI InChI=1S/C21H16F4N4O2/c1-10-19(20(31)28-17-6-12-9-26-29-16(12)8-15(17)22)14(7-18(30)27-10)11-2-4-13(5-3-11)21(23,24)25/h2-6,8-9,14H,7H2,1H3,(H,26,29)(H,27,30)(H,28,31)
InChI Key OLIIUAHHAZEXEX-UHFFFAOYSA-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 1 Hs Inhibitor Inhibition 7.8 pIC50 - 1
pIC50 7.8 (IC50 1.4x10-8 M) [1]
ribosomal protein S6 kinase A1 Hs Inhibitor Inhibition 6.1 pIC50 - 1
pIC50 6.1 (IC50 7.8x10-7 M) [1]