Details of the Drug

General Information of Drug (ID: DMXQROU)

Drug Name
3-(2,4-dihydroxyphenyl)propionic acid
Synonyms
5631-68-5; 3-(2,4-dihydroxyphenyl)propanoic acid; 3-(2,4-Dihydroxyphenyl)propionic acid; Hydroumbellic acid; Benzenepropanoic acid, 2,4-dihydroxy-; CHEMBL228155; 2,4-Dihydroxybenzenepropanoic acid; AI3-13072; AC1L3WC8; AC1Q5VW7; NCIOpen2_000618; SCHEMBL490491; ACMC-1B046; 2,4-Dihydroxyhydrocinnamic acid; CTK5A4966; DTXSID50204854; MolPort-000-877-529; HMCMTJPPXSGYJY-UHFFFAOYSA-N; ZINC388556; NSC71551; KS-00000N9R; NSC-71551; BDBM50211056; STL034241; SBB068271; BBL028276; Benzenepropanoic acid,2,4-dihydroxy-
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) 182.17
Logarithm of the Partition Coefficient (xlogp) 0.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C9H10O4
IUPAC Name
3-(2,4-dihydroxyphenyl)propanoic acid
Canonical SMILES
C1=CC(=C(C=C1O)O)CCC(=O)O
InChI
InChI=1S/C9H10O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
InChIKey
HMCMTJPPXSGYJY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
96384
CAS Number
5631-68-5
TTD ID
D02LHQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tyrosinase (TYR) TTULVH8 TYRO_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Tyrosinase (TYR) DTT TYR 6.68E-04 2.54 1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Enhanced substituted resorcinol hydrophobicity augments tyrosinase inhibition potency. J Med Chem. 2007 May 31;50(11):2676-81.