Details of the Drug

General Information of Drug (ID: DMXKJOC)

• Drug Name: 3-(4-methoxyphenyl)-6-methyl-2H-chromen-2-one
• Synonyms: CHEMBL572233; 3-(4-methoxyphenyl)-6-methyl-2H-chromen-2-one; SCHEMBL17857190; BDBM50300894; 3-(4-methoxyphenyl)-6-methylcoumarin; 113769-77-0; 3-(4-Methoxyphenyl)-6-methyl-3-chromene-2-one

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); 266.29
  Logarithm of the Partition Coefficient (xlogp); 3.9
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C17H14O3
  IUPAC Name: 3-(4-methoxyphenyl)-6-methylchromen-2-one
  Canonical SMILES: CC1=CC2=C(C=C1)OC(=O)C(=C2)C3=CC=C(C=C3)OC
  InChI: InChI=1S/C17H14O3/c1-11-3-8-16-13(9-11)10-15(17(18)20-16)12-4-6-14(19-2)7-5-12/h3-10H,1-2H3
  InChIKey: IXPFLPLQVXPBGF-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 14054762
  TTD ID: D0R9TX

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] Synthesis and evaluation of 6-methyl-3-phenylcoumarins as potent and selective MAO-B inhibitors. Bioorg Med Chem Lett. 2009 Sep 1;19(17):5053-5.