General
Preferred name
dichloroacetate
Synonyms
P&D ID
PD038963
CAS
13425-80-4
Tags
natural product
drug candidate
Drug indication
Pyruvate dehydrogenase complex deficiency
Pulmonary fibrosis
Insulin-resistant disorder
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION ChEMBL represents this compound without the charge (see link above).
DESCRIPTION Dichloroacetate (DCA) is an orally available small molecule pyruvate dehydrogenase kinase inhibitor . 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 .
ChEMBL represents this compound without the charge (see link above). (GtoPdb)
Compound Sets
7
Concise Guide to Pharmacology 2017/18
4518
Concise Guide to Pharmacology 2019/20
4518
Concise Guide to Pharmacology 2021/22
4518
Concise Guide to Pharmacology 2023/24
4518
DrugMAP
DMZ5Y1P
Guide to Pharmacology
4518
LINCS compound set
10506-110
External IDs
12
Properties
(calculated by RDKit )
Molecular Weight
126.94
Hydrogen Bond Acceptors
2
Hydrogen Bond Donors
0
Rotatable Bonds
1
Ring Count
0
Aromatic Ring Count
0
cLogP
-0.46
TPSA
40.13
Fraction CSP3
0.5
Chiral centers
0.0
Largest ring
0.0
QED
0.45
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Source data