Details of the Drug

General Information of Drug (ID: DMZMWVX)

Drug Name
BRN-0471734
Synonyms
Benzaldehyde-4-carboxylic acid; Benzoic acid, 4-formyl-; GOUHYARYYWKXHS-UHFFFAOYSA-N; PubChem8075; Terephthalaldehydic acid; Terephthaldehydic acid; UES4QRK36E; p-Carboxybenzaldehyde; p-Formylbenzoic acid; 4-Carboxybenzaladehyde; 4-Carboxybenzaldehyde; 4-Carboxybenzaldehyde, 96%; 4-FORMYLBENZOIC ACID; 4-Formyl-benzoic acid; 4-FormylbenzoicAcid; 4-carboxybenzaldehyd; 4-formyl benzoic acid; 4carboxybenzaldehyde; 4formyl-benzoic acid; 619-66-9; EINECS 210-607-4; HSDB 5719; MFCD00006951; NSC 15797; UNII-UES4QRK36E
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 150.13
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C8H6O3
IUPAC Name
4-formylbenzoic acid
Canonical SMILES
C1=CC(=CC=C1C=O)C(=O)O
InChI
GOUHYARYYWKXHS-UHFFFAOYSA-N
InChIKey
1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)
Cross-matching ID
PubChem CID
12088
CAS Number
619-66-9
INTEDE ID
DR1998

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Aldo-keto reductase 1A1 (AKR1A1)
Main DME 		DED2FW3 AK1A1_HUMAN Substrate [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Aldo-keto reductase family 1 member A1 (AKR1A1) OTZT9NOW AK1A1_HUMAN Biotransformations [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The C-terminal loop of aldehyde reductase determines the substrate and inhibitor specificity. Biochemistry. 1996 Nov 12;35(45):14276-80.
2 Major differences exist in the function and tissue-specific expression of human aflatoxin B1 aldehyde reductase and the principal human aldo-keto reductase AKR1 family members. Biochem J. 1999 Oct 15;343 Pt 2(Pt 2):487-504.