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
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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
Classification
Compound class Synthetic organic
IUPAC Name
N-(6-fluoro-1H-indazol-5-yl)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxamide
Synonyms
compound 15 [PMID: 17201405]
Database Links
BindingDB Ligand 14055
CAS Registry No. 864082-47-3 (source: PubChem)
ChEMBL Ligand CHEMBL375312
GtoPdb PubChem SID 328083458
PubChem CID 11373846
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Tocris
GSK 429286
Cat. No. 3726