Details of the Drug

General Information of Drug (ID: DMYJGZ4)

• Drug Name: (+/-)-2-p-tolylchroman-4-one
• Synonyms: 4'-methylflavanone; CHEMBL596690; (+/-)-2-p-tolylchroman-4-one; AC1MCXMJ; Oprea1_810740; Oprea1_128105; SCHEMBL1890733; MolPort-003-699-848; HITISLKGAFZTFZ-UHFFFAOYSA-N; 2-(4-methylphenyl)chroman-4-one; BDBM50310196; AKOS003614932

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); 238.28
  Logarithm of the Partition Coefficient (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C16H14O2
  IUPAC Name: 2-(4-methylphenyl)-2,3-dihydrochromen-4-one
  Canonical SMILES: CC1=CC=C(C=C1)C2CC(=O)C3=CC=CC=C3O2
  InChI: InChI=1S/C16H14O2/c1-11-6-8-12(9-7-11)16-10-14(17)13-4-2-3-5-15(13)18-16/h2-9,16H,10H2,1H3
  InChIKey: HITISLKGAFZTFZ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 2802466
  TTD ID: D0R3LP

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.