compound 42 [PMID: 26938474]   Click here for help

GtoPdb Ligand ID: 9085

Compound class: Synthetic organic
Comment: 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.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 48.99
Molecular weight 289.12
XLogP 3.61
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C1N(CCc2c1cccc2)c1ccc(cc1)c1cc[nH]n1
Isomeric SMILES O=C1N(CCc2c1cccc2)c1ccc(cc1)c1cc[nH]n1
InChI InChI=1S/C18H15N3O/c22-18-16-4-2-1-3-13(16)10-12-21(18)15-7-5-14(6-8-15)17-9-11-19-20-17/h1-9,11H,10,12H2,(H,19,20)
InChI Key NEEFLDGZGNPYSN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-(1H-pyrazol-3-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-one
Database Links Click here for help
GtoPdb PubChem SID 315661170
PubChem CID 121231397
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