dichloroacetate

Ligand id: 4518

Name: dichloroacetate

Abbreviated name: DCA

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
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

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2,2-dichloroacetate
Synonyms
dichloroacetic acid
Comments
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).
Database Links
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
Search UniChem for chemical match using the InChIKey JXTHNDFMNIQAHM-UHFFFAOYSA-M
Search UniChem for chemicals with the same backbone JXTHNDFMNIQAHM
Wikipedia Dichloroacetate