compound 1 [PMID: 18507370]

Ligand id: 8673

Name: compound 1 [PMID: 18507370]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 33.12
Molecular weight 247.1
XLogP 5.56
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(6E)-6-[(2E)-2-(1H-quinolin-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one
Database Links
ChEMBL Ligand CHEMBL487942
GtoPdb PubChem SID 252166873
PubChem CID 5943893
Search Google for chemical match using the InChIKey NXNDEWNGCMCWMA-BENRWUELSA-N
Search Google for chemicals with the same backbone NXNDEWNGCMCWMA
Search UniChem for chemical match using the InChIKey NXNDEWNGCMCWMA-BENRWUELSA-N
Search UniChem for chemicals with the same backbone NXNDEWNGCMCWMA
Comments
Compound 1 selectively inhibits endothelin-converting enzyme 2 [1].