Details of the Drug

General Information of Drug (ID: DMZ5Y1P)

Drug Name

Dichloroacetate

Synonyms

2,2-dichloroacetate; Dichloracetate; Dichloroacetate ion; 13425-80-4; Dichloroacetic acid ion(1-); DCA; BRN 3903873; 2q8h; ACETIC ACID, DICHLORO-, ION(1-); 2,2-bis(chloranyl)ethanoate; GTPL4518; CHEBI:28240; DTXSID40158610; STL483470; NCGC00241105-01; 68626-EP2292227A2; 68626-EP2292628A2; 68626-EP2298776A1; 68626-EP2308861A1; 68626-EP2374454A1; A839686; Q27077050

Indication

Disease Entry	ICD 11	Status	REF
Insulin-resistant disorder	5A44	Phase 4	[1]
Pyruvate dehydrogenase complex deficiency	5C53.02	Phase 3	[2]
Pulmonary fibrosis	CB03.4	Phase 1	[3]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

127.93

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C2HCl2O2-
IUPAC Name: 2,2-dichloroacetate
Canonical SMILES: C(C(=O)[O-])(Cl)Cl
InChI: InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1
InChIKey: JXTHNDFMNIQAHM-UHFFFAOYSA-M

Cross-matching ID

PubChem CID: 25975
ChEBI ID: CHEBI:28240
CAS Number: 13425-80-4
TTD ID: D7I9JH

Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Pyruvate dehydrogenase kinase 1 (PDHK1)	TTCZOF2	PDK1_HUMAN	Inhibitor	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	ClinicalTrials.gov (NCT02469337) Role of Preoperative Carbohydrates Drinks, Dichloroacetate and Exercise on Postoperative Muscle Insulin Resistance (CARBEX). U.S. National Institutes of Health.
2	ClinicalTrials.gov (NCT02616484) Trial of Dichloroacetate in Pyruvate Dehydrogenase Complex Deficiency: (DCA/PDCD). U.S. National Institutes of Health.
3	ClinicalTrials.gov (NCT01083524) Dichloroacetate (DCA) for the Treatment of Pulmonary Arterial Hypertension. U.S. National Institutes of Health.
4	Comparison of Antitumor Effects of Combined and Separate Treatment with NO Synthase Inhibitor T1023 and PDK1 Inhibitor Dichloroacetate. Bull Exp Biol Med. 2019 Nov;168(1):92-94.