compound 42 [PMID: 26938474]

Ligand id: 9085

Name: compound 42 [PMID: 26938474]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 48.99
Molecular weight 289.12
XLogP 4.94
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[4-(1H-pyrazol-3-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-one
Database Links
PubChem CID 121231397
Search Google for chemical match using the InChIKey NEEFLDGZGNPYSN-UHFFFAOYSA-N
Search Google for chemicals with the same backbone NEEFLDGZGNPYSN
Search UniChem for chemical match using the InChIKey NEEFLDGZGNPYSN-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone NEEFLDGZGNPYSN
Comments
Compound 42 is an inhibitor of branched chain aminotransferase 2 (BCAT2, a.k.a. BCATm) [1]. GSK identified this molecule in a fragment screening and SAR study to identify BCAT2 inhibitors, which they suggest may have anti-obesity potential.