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
• #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: InChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)
  InChIKey: GOUHYARYYWKXHS-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 12088
  CAS Number: 619-66-9
  INTEDE ID: DR1998
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

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]

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.