Details of the Drug

General Information of Drug (ID: DMHVNQM)

• Drug Name: 3-methyl-2(1H)-thioxo-4(3H)-quinazolinone
• Synonyms: 1705-09-5; 2-mercapto-3-methylquinazolin-4(3H)-one; 2-Mercapto-3-methyl-3H-quinazolin-4-one; CHEMBL460734; 3-methyl-2-sulfanylidene-1H-quinazolin-4-one; 2-mercapto-3-methyl-3,4-dihydroquinazolin-4-one; 3-methyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one; 3-Methyl-2-thioxo-2,3-dihydro-1H-quinazolin-4-one; 4(1H)-Quinazolinone, 2,3-dihydro-3-methyl-2-thioxo-; 3-methyl-2-thioxo-1H-quinazolin-4-one; 3-methyl-2-thioxo-2,3-dihydro-4(1H)-quinazolinone; 3-methyl-2-sulfanylquinazolin-4(3H)-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); 192.24
  Logarithm of the Partition Coefficient (xlogp); 1.2
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C9H8N2OS
  IUPAC Name: 3-methyl-2-sulfanylidene-1H-quinazolin-4-one
  Canonical SMILES: CN1C(=O)C2=CC=CC=C2NC1=S
  InChI: InChI=1S/C9H8N2OS/c1-11-8(12)6-4-2-3-5-7(6)10-9(11)13/h2-5H,1H3,(H,10,13)
  InChIKey: NVINMHFLRZHVKS-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 747056
  CAS Number: 1705-09-5
  TTD ID: D0P0XO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Monoamine oxidase type A (MAO-A)	TT3WG5C	AOFA_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 A (MAO-A)	DTT	MAOA	8.14E-01	0.05	0.1

References

• [1] New pyrazoline bearing 4(3H)-quinazolinone inhibitors of monoamine oxidase: synthesis, biological evaluation, and structural determinants of MAO-A ... Bioorg Med Chem. 2009 Jan 15;17(2):675-89.