Details of the Drug

General Information of Drug (ID: DMIDXTR)

• Drug Name: 2-(4-methoxyphenyl)-4H-chromene-4-thione
• Synonyms: CHEMBL607571; 2-(4-methoxyphenyl)chromene-4-thione; AC1LO0PS; 2-(4-methoxyphenyl)-4H-chromene-4-thione; MolPort-019-767-607; ZINC1011200; BDBM50310182

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); 268.3
  Logarithm of the Partition Coefficient (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C16H12O2S
  IUPAC Name: 2-(4-methoxyphenyl)chromene-4-thione
  Canonical SMILES: COC1=CC=C(C=C1)C2=CC(=S)C3=CC=CC=C3O2
  InChI: InChI=1S/C16H12O2S/c1-17-12-8-6-11(7-9-12)15-10-16(19)13-4-2-3-5-14(13)18-15/h2-10H,1H3
  InChIKey: VNYCDMLKRQOQKQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 1231330
  TTD ID: D0P7SY

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.