Details of the Drug

General Information of Drug (ID: DM2EO5M)

• 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
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 127.93
  Logarithm of the Partition Coefficient (xlogp); 1.8
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C2HCl2O2-
  IUPAC Name: 2,2-dichloroacetate
  Canonical SMILES: C(C(=O)[O-])(Cl)Cl
  InChI: JXTHNDFMNIQAHM-UHFFFAOYSA-M
  InChIKey: 1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1
• Cross-matching ID:
  PubChem CID: 25975
  ChEBI ID: CHEBI:28240
  CAS Number: 13425-80-4
  INTEDE ID: DR2512

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Glutathione S-transferase zeta-1 (GSTZ1) Main DME	DEQPEMB	MAAI_HUMAN	Substrate	[1]

References

• [1] Personalized dosing of dichloroacetate using GSTZ1 clinical genotyping assay. Genet Test Mol Biomarkers. 2018 Apr;22(4):266-269.