Details of the Drug

General Information of Drug (ID: DM3BFX0)

• Drug Name: 3-Benzyl-4-hydroxy-2H-chromen-2-one
• Synonyms: 4-Hydroxy-3-benzylcoumarin; 15074-18-7; 3-Benzyl-4-hydroxy-2H-chromen-2-one; 3-Benzyl-4-hydroxy-chromen-2-one; 3-benzyl-4-hydroxycoumarin; 3-benzyl-4-hydroxy-2h-1-benzopyran-2-one; 3Bz-4OHBzpyran2one; 4-hydroxy-coumarin 8; CBMicro_020160; AC1L9T1B; 3-Benzyl-4-hydroxy-cumarin; Oprea1_155335; 3-benzyl-4-hydroxy-coumarin; Oprea1_579559; 3-benzyl-4 -hydroxycoumarin; SCHEMBL1648186; CHEMBL574145; BDBM2566; JMC527142 Compound 27; 3-benzyl-2-hydroxychromen-4-one; DTXSID60715769; 4-hydroxy-3-benzylchromen-2-one; MolPort-001-017-230

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); 252.26
  Logarithm of the Partition Coefficient (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C16H12O3
  IUPAC Name: 3-benzyl-4-hydroxychromen-2-one
  Canonical SMILES: C1=CC=C(C=C1)CC2=C(C3=CC=CC=C3OC2=O)O
  InChI: InChI=1S/C16H12O3/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11/h1-9,17H,10H2
  InChIKey: AEIVRFFWQSJCAR-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 54686112
  CAS Number: 15074-18-7
  TTD ID: D09FMZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Quinone reductase 1 (NQO1)	TT8XK6L	NQO1_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
Quinone reductase 1 (NQO1)	DTT	NQO1	2.05E-04	0.89	2.67

References

• [1] Synthesis and biological evaluation of coumarin-based inhibitors of NAD(P)H: quinone oxidoreductase-1 (NQO1). J Med Chem. 2009 Nov 26;52(22):7142-56.