Y27632   

GtoPdb Ligand ID: 5290

Synonyms: ROCK Inhibitor, Y-27632 | Y-27632
Compound class: Synthetic organic
Comment: We represent the compound as drawn in the article by Wu et al (2010) [5]. Note that the PubChem entry for this compound is missing stereochemistry.
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 68.01
Molecular weight 247.17
XLogP 0.86
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(C1CCC(CC1)C(=O)Nc1ccncc1)N
Isomeric SMILES C[C@H]([C@@H]1CC[C@H](CC1)C(=O)Nc1ccncc1)N
InChI InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1
InChI Key IYOZTVGMEWJPKR-IJLUTSLNSA-N
Bioactivity Comments
Note that some activity data may be associated with the dihydrochloride salt (ChEMBL ID CHEMBL1605605).
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 6.8 – 6.9 pKi - 3-4
pKi 6.8 – 6.9 (Ki 1.4x10-7 – 1.14x10-7 M) [3-4]
Rho associated coiled-coil containing protein kinase 1 Hs Inhibitor Inhibition 6.8 pKi - 4
pKi 6.8 (Ki 1.4x10-7 M) [4]
protein kinase N2 Hs Inhibitor Inhibition 7.2 pIC50 - 5
pIC50 7.2 (IC50 7x10-8 M) [5]
Rho associated coiled-coil containing protein kinase 2 Hs Inhibitor Inhibition 6.3 – 7.2 pIC50 - 3,5
pIC50 6.3 – 7.2 (IC50 4.87x10-7 – 6.1x10-8 M) [3,5]
Rho associated coiled-coil containing protein kinase 1 Hs Inhibitor Inhibition 5.9 – 7.3 pIC50 - 3,5
pIC50 5.9 – 7.3 (IC50 1.29x10-6 – 4.6x10-8 M) [3,5]
protein kinase C epsilon Hs Inhibitor Inhibition 6.5 pIC50 - 5
pIC50 6.5 (IC50 3.35x10-7 M) [5]