Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR2512)
Drug Name
CPC-211
Synonyms
Dichloracetate; Dichloroacetate; Dichloroacetate ion; Dichloroacetic acid ion(1-); LS-11597; STL483470; 13425-80-4; 2,2-bis(chloranyl)ethanoate; 2,2-dichloroacetate; 2q8h; 68626-EP2292227A2; 68626-EP2292628A2; 68626-EP2298776A1; 68626-EP2308861A1; 68626-EP2374454A1; A839686; ACETIC ACID, DICHLORO-, ION(1-); Acetic acid,2,2-dichloro-, ion(1-); BRN 3903873; CHEBI:28240; CTK4B9070; DCA; DTXSID40158610; GTPL4518; NCGC00241105-01
Indication Dehydrogenase PDC deficiency [ICD11: 5C53] Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 127.93 Topological Polar Surface Area 40.1
Heavy Atom Count 6 Rotatable Bond Count 0
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
25975
ChEBI ID
CHEBI:28240
CAS Number
13425-80-4
Formula
C2HCl2O2-
Canonical SMILES
C(C(=O)[O-])(Cl)Cl
InChI
1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1
InChIKey
JXTHNDFMNIQAHM-UHFFFAOYSA-M
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Glyoxylate DM003099
3614358
Unclear 1 [3] , [2]
Monochloroacetate(MCA) DM002539 N. A. Unclear 1 [3]
Oxalate DM002325
71081
Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR000697 CPC-211 Oxalate Unclear Unclear [3]
MR000698 CPC-211 Monochloroacetate(MCA) Unclear Unclear [3]
MR000699 CPC-211 Glyoxylate Unclear GSTZ1 [3], [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Glutathione S-transferase zeta-1 (GSTZ1) DME0633 Homo sapiens
MAAI_HUMAN
2.5.1.18
[2]
References
1 ClinicalTrials.gov (NCT02616484) Trial of Dichloroacetate in Pyruvate Dehydrogenase Complex Deficiency:
2 Personalized dosing of dichloroacetate using GSTZ1 clinical genotyping assay. Genet Test Mol Biomarkers. 2018 Apr;22(4):266-269.
3 Determination of dichloroacetate and its metabolites in human plasma by gas chromatography-mass spectrometry J Chromatogr B Biomed Sci Appl. 1997 Dec 5;703(1-2):75-84. doi: 10.1016/s0378-4347(97)00404-0.

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.