KD025   

GtoPdb Ligand ID: 9558

Synonyms: KD-025 | SLx 2119 | SLx2119
Compound class: Synthetic organic
Comment: KD025 is a selective inhbitor of Rho associated coiled-coil containing protein kinase 2 (ROCK2) [1], with clinical anti-inflammatory/immunomodulatory potential.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 104.82
Molecular weight 452.2
XLogP 5.15
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CC(NC(=O)COc1cccc(c1)c1nc(Nc2ccc3c(c2)cn[nH]3)c2c(n1)cccc2)C
Isomeric SMILES CC(NC(=O)COc1cccc(c1)c1nc(Nc2ccc3c(c2)cn[nH]3)c2c(n1)cccc2)C
InChI InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)
InChI Key GKHIVNAUVKXIIY-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 2 Hs Inhibitor Inhibition 7.0 pIC50 - 1
pIC50 7.0 (IC50 1.05x10-7 M) [1]
Description: In a radiometric cell-free enzyme assay.
Rho associated coiled-coil containing protein kinase 1 Hs Inhibitor Inhibition 4.6 pIC50 - 1
pIC50 4.6 (IC50 2.4x10-5 M) [1]
Description: In a radiometric cell-free enzyme assay.