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
CHEMBL15999
CAS Number
156-39-8
UNII
0YP1694WNQ
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.