Details of the Drug

General Information of Drug (ID: DM2BV6P)

• Drug Name: 7-Hydroxy-2-(4-methoxy-benzyl)-chromen-4-one
• Synonyms: CHEMBL56447; 7-Hydroxy-2-(4-methoxy-benzyl)-chromen-4-one; ZINC13797575; BDBM50077321

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 282.29
  Logarithm of the Partition Coefficient (xlogp); 3.9
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C17H14O4
  IUPAC Name: 7-hydroxy-2-[(4-methoxyphenyl)methyl]chromen-4-one
  Canonical SMILES: COC1=CC=C(C=C1)CC2=CC(=O)C3=C(O2)C=C(C=C3)O
  InChI: InChI=1S/C17H14O4/c1-20-13-5-2-11(3-6-13)8-14-10-16(19)15-7-4-12(18)9-17(15)21-14/h2-7,9-10,18H,8H2,1H3
  InChIKey: SKFOCRVUNCGDHR-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10708015
  TTD ID: D05SLZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aldose reductase (AKR1B1)	TTFBNVI	ALDR_HUMAN	Inhibitor	[1]

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
Aldose reductase (AKR1B1)	DTT	AKR1B1	1.08E-20	0.94	1.58

References

• [1] 1-Benzopyran-4-one antioxidants as aldose reductase inhibitors. J Med Chem. 1999 Jun 3;42(11):1881-93.