Details of the Drug

General Information of Drug (ID: DMTFZBQ)

• Drug Name: (S)(+)-7-fluoro-2-p-tolylchroman-4-one
• Synonyms: CHEMBL597472; (S)(+)-7-fluoro-2-p-tolylchroman-4-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); 256.269
  Logarithm of the Partition Coefficient (xlogp); 3.4
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C16H13FO2
  IUPAC Name: (2S)-7-fluoro-2-(4-methylphenyl)-2,3-dihydrochromen-4-one
  Canonical SMILES: CC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3)F
  InChI: InChI=1S/C16H13FO2/c1-10-2-4-11(5-3-10)15-9-14(18)13-7-6-12(17)8-16(13)19-15/h2-8,15H,9H2,1H3/t15-/m0/s1
  InChIKey: QNQXLNDULBVXEX-HNNXBMFYSA-N
• Cross-matching ID:
  PubChem CID: 46232080
  TTD ID: D00PJT

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.