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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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
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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.