UK-5099   Click here for help

GtoPdb Ligand ID: 11302

Synonyms: α-cyano-β-(1-phenylindol-3-yl)-acrylate | (E)-2-cyano-3-(1-phenyl-1H-indol-3-yl)acrylic acid | 2-CPIYA | 2-Cyano-3-(1-phenyl-1H-indol-3-yl)-acrylic acid | 2-Cyano-3-(1-phenylindol-3-yl)acrylate | UK5099
Compound class: Synthetic organic
Comment: UK-5099 acts as an antagonist of the mitochondrial pyruvate carrier [1-3].
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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 3
Topological polar surface area 65.5
Molecular weight 288.09
XLogP 3.49
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#C/C(=C\c1cn(c2c1cccc2)c1ccccc1)/C(=O)O
Isomeric SMILES N#C/C(=C\c1cn(c2c1cccc2)c1ccccc1)/C(=O)O
InChI InChI=1S/C18H12N2O2/c19-11-13(18(21)22)10-14-12-20(15-6-2-1-3-7-15)17-9-5-4-8-16(14)17/h1-10,12H,(H,21,22)/b13-10+
InChI Key BIZNHCWFGNKBBZ-JLHYYAGUSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-2-cyano-3-(1-phenylindol-3-yl)prop-2-enoic acid
Synonyms Click here for help
α-cyano-β-(1-phenylindol-3-yl)-acrylate | (E)-2-cyano-3-(1-phenyl-1H-indol-3-yl)acrylic acid | 2-CPIYA | 2-Cyano-3-(1-phenyl-1H-indol-3-yl)-acrylic acid | 2-Cyano-3-(1-phenylindol-3-yl)acrylate | UK5099
Database Links Click here for help
CAS Registry No. 56396-35-1 (source: ChemIDplus)
ChEMBL Ligand CHEMBL4303684
GtoPdb PubChem SID 434321737
PubChem CID 6438504
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