Details of the Drug

General Information of Drug (ID: DM9QB2S)

• Drug Name: Triazole derivative 1
• Synonyms: PMID26560530-Compound-42
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 379.3
  Logarithm of the Partition Coefficient (xlogp); 3
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C18H13N5O5
  IUPAC Name: (E)-3-(4-nitrophenyl)-1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]prop-2-en-1-one
  Canonical SMILES: C1=CC(=CC=C1CN2C=C(N=N2)C(=O)/C=C/C3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
  InChI: InChI=1S/C18H13N5O5/c24-18(10-5-13-1-6-15(7-2-13)22(25)26)17-12-21(20-19-17)11-14-3-8-16(9-4-14)23(27)28/h1-10,12H,11H2/b10-5+
  InChIKey: CVKOJPBBOPIMAL-BJMVGYQFSA-N
• Cross-matching ID:
  PubChem CID: 25015312
  TTD ID: D01CCT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tissue transglutaminase (TG2)	TT2F4OL	TGM2_HUMAN	Inhibitor	[1]

References

• [1] Transglutaminase inhibitors: a patent review.Expert Opin Ther Pat. 2016;26(1):49-63.