BAY-069   Click here for help

GtoPdb Ligand ID: 12232

Synonyms: BAY069 | compound 36a [PMID: 36261130]
Compound class: Synthetic organic
Comment: BAY-069 is a small molecule inhibitor of branched chain amino acid transaminases 1 and 2 (BCAT1/2) [1]. It is an experimental tool compound for in vitro and in vivo studies. BAY-069 is available from the Structural Genomics Consortium in support of open science [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 63.57
Molecular weight 446.81
XLogP 6.46
No. Lipinski's rules broken 1
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Canonical SMILES Cc1ccccc1Oc1cc(c2c(c1Cl)cccc2)n1c(=O)cc([nH]c1=O)C(F)(F)F
Isomeric SMILES Cc1ccccc1Oc1cc(n2c(=O)[nH]c(cc2=O)C(F)(F)F)c2ccccc2c1Cl
InChI InChI=1S/C22H14ClF3N2O3/c1-12-6-2-5-9-16(12)31-17-10-15(13-7-3-4-8-14(13)20(17)23)28-19(29)11-18(22(24,25)26)27-21(28)30/h2-11H,1H3,(H,27,30)
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Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
BAY069 | compound 36a [PMID: 36261130]
Database Links Click here for help
ChEMBL Ligand CHEMBL4551635
GtoPdb PubChem SID 473153820
PubChem CID 155555842
Search Google for chemical match using the InChIKey UNSHMXUHOHBLIQ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone UNSHMXUHOHBLIQ
UniChem Compound Search for chemical match using the InChIKey UNSHMXUHOHBLIQ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey UNSHMXUHOHBLIQ-UHFFFAOYSA-N