Details of the Drug

General Information of Drug (ID: DMBN3WE)

• Drug Name: (+/-)-7-methyl-2-p-tolylchroman-4-one
• Synonyms: CHEMBL600597

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); 252.31
  Logarithm of the Partition Coefficient (xlogp); 3.6
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C17H16O2
  IUPAC Name: 7-methyl-2-(4-methylphenyl)-2,3-dihydrochromen-4-one
  Canonical SMILES: CC1=CC=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3)C
  InChI: InChI=1S/C17H16O2/c1-11-3-6-13(7-4-11)16-10-15(18)14-8-5-12(2)9-17(14)19-16/h3-9,16H,10H2,1-2H3
  InChIKey: MIEPNGHJBCGJAW-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 46231666
  TTD ID: D0Z2XR

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.