Details of the Drug

General Information of Drug (ID: DM471P5)

Drug Name
4-hydroxybenzaldehyde
Synonyms
4-hydroxybenzaldehyde; p-Hydroxybenzaldehyde; 123-08-0; 4-Formylphenol; p-Formylphenol; p-Oxybenzaldehyde; Benzaldehyde, 4-hydroxy-; Parahydroxybenzaldehyde; Benzaldehyde, p-hydroxy-; 4-HYDROXY-BENZALDEHYDE; USAF M-6; 4-Hydroxy benzaldehyde; NSC 2127; p-Hydroxy-benzaldehyde; UNII-O1738X3Y38; Para-Hydroxybenzaldehyde; 4-Hydroxybenzenecarbonal; EINECS 204-599-1; BRN 0471352; CHEMBL14193; AI3-15366; PARA-HYDROXY BENZALDEHYDE; CHEBI:17597; RGHHSNMVTDWUBI-UHFFFAOYSA-N; MFCD00006939; O1738X3Y38; 4-Hydroxybenzaldehyde, 99%; Benzaldehyde, 4-
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) 122.12
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C7H6O2
IUPAC Name
4-hydroxybenzaldehyde
Canonical SMILES
C1=CC(=CC=C1C=O)O
InChI
InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
InChIKey
RGHHSNMVTDWUBI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
126
ChEBI ID
CHEBI:17597
CAS Number
123-08-0
DrugBank ID
DB03560
TTD ID
D00BRD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
GABA transaminase (ABAT) TTT2LD9 GABT_HUMAN Inhibitor [1]
Monoamine oxidase type B (MAO-B) TTGP7BY AOFB_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Inactivation of GABA transaminase by 3-chloro-1-(4-hydroxyphenyl)propan-1-one. Bioorg Med Chem Lett. 2009 Feb 1;19(3):731-4.
2 Novel monoamine oxidase inhibitors: a patent review (2012 - 2014).Expert Opin Ther Pat. 2015 Jan;25(1):91-110.