Details of the Drug

General Information of Drug (ID: DMPZSV1)

Drug Name
Oxalacetic acid
Synonyms oxaloacetate
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 132.07
Topological Polar Surface Area (xlogp) -0.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C4H4O5
IUPAC Name
2-oxobutanedioic acid
Canonical SMILES
C(C(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)
InChIKey
KHPXUQMNIQBQEV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
970
ChEBI ID
CHEBI:30744
CAS Number
328-42-7
TTD ID
D0V0AI
INTEDE ID
DR2118

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Phosphoenolpyruvate carboxykinase (PCK1) DEPLH5Z PCKGC_HUMAN Substrate [2]
Oxaloacetate decarboxylase (FAHD1) DENCJTA FAHD1_HUMAN Substrate [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5236).
2 Tyr235 of human cytosolic phosphoenolpyruvate carboxykinase influences catalysis through an anion-quadrupole interaction with phosphoenolpyruvate carboxylate. FEBS J. 2008 Dec;275(23):5810-9.
3 Identification of FAH domain-containing protein 1 (FAHD1) as oxaloacetate decarboxylase. J Biol Chem. 2015 Mar 13;290(11):6755-62.