General
Preferred name
DICHLOROACETIC ACID
Synonyms
dichloroacetate ()
Bichloracetic acid ()
Dichlorethanoic acid ()
Dichloroethanoic acid ()
NSC-2654 ()
Dichloracetic acid ()
bichloroacetic acid ()
P&D ID
PD003025
CAS
13425-80-4
79-43-6
42428-47-7
2156-56-1
Tags
available
drug candidate
drug
Drug indication
Glioblastoma multiforme
Insulin-resistant disorder
Pulmonary fibrosis
Pyruvate dehydrogenase complex deficiency
Drug Status
approved
investigational
Max Phase
3.0
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)
Cell lines
1
Organisms
0
Compound Sets
16
ChEMBL Drugs
CHEMBL13960
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
DrugBank
DB08809
DrugBank Approved Drugs
DB08809
DrugCentral
862
DrugCentral Approved Drugs
862
DrugMAP
DMZ5Y1P
DrugMatrix
Guide to Pharmacology
4518
LINCS compound set
10506-110
NIH Clinical Collections (NCC)
Novartis Chemogenetic Library (NIBR MoA Box)
ReFrame library
External IDs
51
Properties
(calculated by RDKit )
Molecular Weight
127.94
Hydrogen Bond Acceptors
1
Hydrogen Bond Donors
1
Rotatable Bonds
1
Ring Count
0
Aromatic Ring Count
0
cLogP
0.87
TPSA
37.3
Fraction CSP3
0.5
Chiral centers
0.0
Largest ring
0.0
QED
0.53
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Member status
virtual
MOA
Apoptosis Inducers
Pyruvate Dehydrogenase Kinase (PDHK
PDK) Inhibitors
Source data