compound 34 [PMID: 20866075]

Ligand id: 8751

Name: compound 34 [PMID: 20866075]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 99.75
Molecular weight 430.1
XLogP 7.53
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-methoxybenzoate
Database Links
ChEMBL Ligand CHEMBL1269896
GtoPdb PubChem SID 252827409
PubChem CID 1999882
Search Google for chemical match using the InChIKey PYNKKMZSVFDYAC-UHFFFAOYSA-N
Search Google for chemicals with the same backbone PYNKKMZSVFDYAC
Search UniChem for chemical match using the InChIKey PYNKKMZSVFDYAC-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone PYNKKMZSVFDYAC
Comments
Compound 34 is a potent, reversible and selective inhibitor of 15-LOX-1 (ALOX15) [1].