Details of the Drug

General Information of Drug (ID: DMC0OKA)

• Drug Name: (+/-)-7-methoxy-2-phenylchroman-4-one
• Synonyms: 7-methoxy-2-phenylchroman-4-one

Indication

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

• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 254.28
  Logarithm of the Partition Coefficient (xlogp); 2.9
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C16H14O3
  IUPAC Name: 7-methoxy-2-phenyl-2,3-dihydrochromen-4-one
  Canonical SMILES: COC1=CC2=C(C=C1)C(=O)CC(O2)C3=CC=CC=C3
  InChI: InChI=1S/C16H14O3/c1-18-12-7-8-13-14(17)10-15(19-16(13)9-12)11-5-3-2-4-6-11/h2-9,15H,10H2,1H3
  InChIKey: VYESEQLQFXUROZ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 2825024
  TTD ID: D0A2FO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aromatase (CYP19A1)	TTSZLWK	CP19A_HUMAN	Inhibitor	[2]
Monoamine oxidase type B (MAO-B)	TTGP7BY	AOFB_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
Monoamine oxidase type B (MAO-B)	DTT	MAOB	2.65E-02	1.12E-02	0.07

References

• [1] A new series of flavones, thioflavones, and flavanones as selective monoamine oxidase-B inhibitors. Bioorg Med Chem. 2010 Feb;18(3):1273-9.
• [2] New 7,8-benzoflavanones as potent aromatase inhibitors: synthesis and biological evaluation. Bioorg Med Chem. 2008 Feb 1;16(3):1474-80.