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
Logarithm of the Partition Coefficient (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
CHEMBL1794791
CAS Number
328-42-7
UNII
2F399MM81J
DrugBank ID
DB16921
TTD ID
D0V0AI
INTEDE ID
DR2118
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cytochrome c oxidase subunit 2 (COX2) OTTMVBJJ COX2_HUMAN Gene/Protein Processing [4]
Malate dehydrogenase, cytoplasmic (MDH1) OTJEO4E8 MDHC_HUMAN Gene/Protein Processing [4]
Peroxisome proliferator-activated receptor gamma coactivator 1-alpha (PPARGC1A) OTHCDQ22 PRGC1_HUMAN Gene/Protein Processing [5]
Peroxisome proliferator-activated receptor gamma coactivator 1-beta (PPARGC1B) OTN6FKCB PRGC2_HUMAN Gene/Protein Processing [4]
Peroxisome proliferator-activated receptor gamma coactivator-related protein 1 (PPRC1) OT6GB3WR PPRC1_HUMAN Gene/Protein Processing [4]
Transcription factor A, mitochondrial (TFAM) OTXXV5V7 TFAM_HUMAN Gene/Protein Processing [4]
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.
4 Oxaloacetate enhances neuronal cell bioenergetic fluxes and infrastructure. J Neurochem. 2016 Apr;137(1):76-87. doi: 10.1111/jnc.13545. Epub 2016 Mar 11.
5 A cardiac-specific robotized cellular assay identified families of human ligands as inducers of PGC-1 expression and mitochondrial biogenesis. PLoS One. 2012;7(10):e46753. doi: 10.1371/journal.pone.0046753. Epub 2012 Oct 3.