Y27632   Click here for help

GtoPdb Ligand ID: 5290

Synonyms: ROCK Inhibitor, Y-27632 | Y-27632
PDB Ligand
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.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1R,4r)-4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexane-1-carboxamide
Synonyms Click here for help
ROCK Inhibitor, Y-27632 | Y-27632
Database Links Click here for help
CAS Registry No. 146986-50-7
ChEMBL Ligand CHEMBL559147
GtoPdb PubChem SID 178101973
PubChem CID 448042
RCSB PDB Ligand Y27
Search Google for chemical match using the InChIKey IYOZTVGMEWJPKR-IJLUTSLNSA-N
Search Google for chemicals with the same backbone IYOZTVGMEWJPKR
Search UniChem for chemical match using the InChIKey IYOZTVGMEWJPKR-IJLUTSLNSA-N
Search UniChem for chemicals with the same backbone IYOZTVGMEWJPKR
SynPHARM 78584 (in complex with Rho associated coiled-coil containing protein kinase 1)
81707 (in complex with Rho associated coiled-coil containing protein kinase 1)
Wikipedia Y-27632