Details of the Drug

General Information of Drug (ID: DMFEL39)

• Drug Name: 3-methoxy-N-(1,3,4-thiadiazol-2-yl)benzamide
• Synonyms: 3-methoxy-N-(1,3,4-thiadiazol-2-yl)benzamide; ASN 03033124; AC1N2XQD; Oprea1_831715; CHEMBL388817; MolPort-000-015-090; HMS1702F08; ZINC4167694; STK237517; AKOS000648965; MCULE-6144605851; ST064843; 3-Methoxy-N-[1,3,4]thiadiazol-2-yl-benzamide; 3-methoxy-N~1~-(1,3,4-thiadiazol-2-yl)benzamide

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); 235.26
  Logarithm of the Partition Coefficient (xlogp); 1.5
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C10H9N3O2S
  IUPAC Name: 3-methoxy-N-(1,3,4-thiadiazol-2-yl)benzamide
  Canonical SMILES: COC1=CC=CC(=C1)C(=O)NC2=NN=CS2
  InChI: InChI=1S/C10H9N3O2S/c1-15-8-4-2-3-7(5-8)9(14)12-10-13-11-6-16-10/h2-6H,1H3,(H,12,13,14)
  InChIKey: UMVWXZHHIZNLAO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 4055929
  TTD ID: D02GJI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
LOX-5 messenger RNA (ALOX5 mRNA)	TTSJ6Q4	LOX5_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
LOX-5 messenger RNA (ALOX5 mRNA)	DTT	ALOX5	9.43E-03	0.14	0.28

References

• [1] Identification of natural-product-derived inhibitors of 5-lipoxygenase activity by ligand-based virtual screening. J Med Chem. 2007 May 31;50(11):2640-6.