Details of the Drug

General Information of Drug (ID: DM0564K)

Drug Name
4-hydroxyphenylpyruvic acid
Synonyms
4-Hydroxyphenylpyruvic acid; 156-39-8; 3-(4-Hydroxyphenyl)-2-oxopropanoic acid; Testacid; p-Hydroxyphenylpyruvic acid; 4-hydroxyphenylpyruvate; Testacide; 3-(4-Hydroxyphenyl)pyruvic acid; (P-HYDROXYPHENYL)PYRUVIC ACID; 3-(p-Hydroxyphenyl)pyruvic acid; 3-(p-Hydroxyphenyl)-2-oxopropanoic acid; 3-(4-HYDROXY-PHENYL)PYRUVIC ACID; (p-hydroxyphenyl)-pyruvic acid; Pyruvic acid, p-hydroxyphenyl-; NSC 100738; 4-Hydroxy alpha-oxobenzenepropanoic acid; Pyruvic acid, (p-hydroxyphenyl)-; p-hydroxyphenylpyruvate; 4-hydroxyphenylpyruvate
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 180.16
Logarithm of the Partition Coefficient (xlogp) 0.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C9H8O4
IUPAC Name
3-(4-hydroxyphenyl)-2-oxopropanoic acid
Canonical SMILES
C1=CC(=CC=C1CC(=O)C(=O)O)O
InChI
InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
InChIKey
KKADPXVIOXHVKN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
979
ChEBI ID
CHEBI:15999
CAS Number
156-39-8
DrugBank ID
DB07718
TTD ID
D0G6RI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Coagulation factor IIa (F2) TT6L509 THRB_HUMAN Inhibitor [2]
Macrophage migration inhibitory factor (MIF) TT2AST1 MIF_HUMAN Inhibitor [2]
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: 6629).
2 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.