Details of the Drug

General Information of Drug (ID: DMFWA9Y)

• Drug Name: 2-p-tolyl-4H-chromen-4-one
• Synonyms: 4'-Methylflavone; 2-(4-methylphenyl)-4H-chromen-4-one; 2-(4-methylphenyl)chromen-4-one; 2-p-Tolyl-chromen-4-one; CHEMBL16861; 2-p-tolyl-4H-chromen-4-one; 4'-Methylflavon; 4hlk; AC1LEMVU; Maybridge3_003060; Oprea1_528340; Oprea1_754899; 2-(p-tolyl)-chromen-4-one; SCHEMBL7593917; ZINC57876; MolPort-000-648-141; OPHKKQQCOYMLPW-UHFFFAOYSA-N; HMS1439L02; BDBM50310190; AKOS000603601; MCULE-3669298263; IDI1_014447; 41255-30-5; ST093690; BAS 01121718; NS-00120; 4H-1-Benzopyran-4-one, 2-(4-methylphenyl)-; AG-690/13115015

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); 236.26
  Logarithm of the Partition Coefficient (xlogp); 3.9
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C16H12O2
  IUPAC Name: 2-(4-methylphenyl)chromen-4-one
  Canonical SMILES: CC1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2
  InChI: InChI=1S/C16H12O2/c1-11-6-8-12(9-7-11)16-10-14(17)13-4-2-3-5-15(13)18-16/h2-10H,1H3
  InChIKey: OPHKKQQCOYMLPW-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 688829
  TTD ID: D03BQJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
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.