compound 27 [PMID: 26938474]   Click here for help

GtoPdb Ligand ID: 9084

PDB Ligand
Compound class: Synthetic organic
Comment: Compound 27 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 6
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 157.11
Molecular weight 293
XLogP 1.07
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1sc2c(c1C)c(=O)[nH]cn2)Nc1nncs1
Isomeric SMILES O=C(c1sc2c(c1C)c(=O)[nH]cn2)Nc1nncs1
InChI InChI=1S/C10H7N5O2S2/c1-4-5-7(16)11-2-12-9(5)19-6(4)8(17)14-10-15-13-3-18-10/h2-3H,1H3,(H,11,12,16)(H,14,15,17)
InChI Key CDWYKQOLMLZLKK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-methyl-4-oxo-N-(1,3,4-thiadiazol-2-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
Database Links Click here for help
GtoPdb PubChem SID 315661169
PubChem CID 118797287
RCSB PDB Ligand 68C
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