Details of the Drug

General Information of Drug (ID: DMU5NRA)

• Drug Name: 3,4,5-trimethoxy-N-(thiazol-2-yl)benzamide
• Synonyms: 3,4,5-Trimethoxy-N-(1,3-thiazol-2-yl)benzamide; 50591-71-4; AC1LCU6P; Cambridge id 5149479; Oprea1_821264; MLS000027375; CHEMBL225354; ZINC45264; XSAYHNGEJLPKEX-UHFFFAOYSA-N; MolPort-000-653-421; HMS2331F23; STK731712; AKOS001625155; MCULE-9743171840; NCGC00018998-01; NCGC00018998-02; ST067007; SMR000034190; Benzamide, 3,4,5-trimethoxy-N-2-thiazolyl-; Thiazole, 2-(3,4,5-trimethoxybenzoylamino)-; 3,4,5-trimethoxy-N-1,3-thiazol-2-ylbenzamide; SR-01000000944; SR-01000000944-2; Z28173733

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); 294.33
  Logarithm of the Partition Coefficient (xlogp); 2
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C13H14N2O4S
  IUPAC Name: 3,4,5-trimethoxy-N-(1,3-thiazol-2-yl)benzamide
  Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)NC2=NC=CS2
  InChI: InChI=1S/C13H14N2O4S/c1-17-9-6-8(7-10(18-2)11(9)19-3)12(16)15-13-14-4-5-20-13/h4-7H,1-3H3,(H,14,15,16)
  InChIKey: XSAYHNGEJLPKEX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 606801
  TTD ID: D0V8MX

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.