ROCK inhibitor 3   Click here for help

GtoPdb Ligand ID: 10425

Synonyms: Chiesi Rock inhibitor [2] | example 3 [WO2010032875A2] [3]
Compound class: Synthetic organic
Comment: Inhibitor 3 is a selectve and potent inhibitor of the Rho-associated kinases, ROCK1 and ROCK2. The chemical structure presented here was drawn from Cantoni et al., 2019 [1]. PubChem CID 46182713 presents the compound without specified stereochemistry.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 103.26
Molecular weight 282.15
XLogP 1.35
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1nc(NC2CCC(CC2)N)c(cc1C(=O)N)F
Isomeric SMILES COc1nc(N[C@@H]2CC[C@H](CC2)N)c(cc1C(=O)N)F
InChI InChI=1S/C13H19FN4O2/c1-20-13-9(11(16)19)6-10(14)12(18-13)17-8-4-2-7(15)3-5-8/h6-8H,2-5,15H2,1H3,(H2,16,19)(H,17,18)/t7-,8-
InChI Key IMZIJLMIOSQRGE-ZKCHVHJHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-fluoro-2-methoxy-6-{[(1r,4r)-4-aminocyclohexyl]amino}pyridine-3-carboxamide
Synonyms Click here for help
Chiesi Rock inhibitor [2] | example 3 [WO2010032875A2] [3]
Database Links Click here for help
GtoPdb PubChem SID 385612185
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