dichloroacetate   Click here for help

GtoPdb Ligand ID: 4518

Abbreviated name: DCA
Synonyms: dichloroacetic acid
Compound class: Synthetic organic
Comment: Dichloroacetate (DCA) is an orally available small molecule pyruvate dehydrogenase kinase inhibitor [4]. It acts as a metabolic regulator and has anti-cancer potential by promoting glucose oxidation over glycolysis, glycolysis being the metabolic pathway (Warburg effect) utilised by most cancer cells to resist apoptosis and gain proliferative advantage [1-3].
ChEMBL represents this compound without the charge (see link above).
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 40.13
Molecular weight 126.94
XLogP 0.09
No. Lipinski's rules broken 0
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Canonical SMILES ClC(C(=O)[O-])Cl
Isomeric SMILES ClC(C(=O)[O-])Cl
InChI InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
dichloroacetic acid
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-9010792
Reactome Reaction Reactome logo R-HSA-9011543, R-HSA-9011595
Other databases
CAS Registry No. 13425-80-4 (source: Scifinder)
ChEMBL Ligand CHEMBL13960
GtoPdb PubChem SID 178101243
PubChem CID 25975
Search Google for chemical match using the InChIKey JXTHNDFMNIQAHM-UHFFFAOYSA-M
Search Google for chemicals with the same backbone JXTHNDFMNIQAHM
UniChem Compound Search for chemical match using the InChIKey JXTHNDFMNIQAHM-UHFFFAOYSA-M
UniChem Connectivity Search for chemical match using the InChIKey JXTHNDFMNIQAHM-UHFFFAOYSA-M
Wikipedia Dichloroacetate