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
UNII
O1738X3Y38
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.