Details of the Drug

General Information of Drug (ID: DMCO0ZS)

• Drug Name: Benzotriazole derivative 1
• Synonyms: PMID26560530-Compound-40
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 364.4
  Logarithm of the Partition Coefficient (xlogp); 3.6
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C20H20N4O3
  IUPAC Name: tert-butyl N-[4-[(E)-3-(benzotriazol-1-yl)-3-oxoprop-1-enyl]phenyl]carbamate
  Canonical SMILES: CC(C)(C)OC(=O)NC1=CC=C(C=C1)/C=C/C(=O)N2C3=CC=CC=C3N=N2
  InChI: InChI=1S/C20H20N4O3/c1-20(2,3)27-19(26)21-15-11-8-14(9-12-15)10-13-18(25)24-17-7-5-4-6-16(17)22-23-24/h4-13H,1-3H3,(H,21,26)/b13-10+
  InChIKey: HXHBNXDLCDLAKO-JLHYYAGUSA-N
• Cross-matching ID:
  PubChem CID: 25023511
  TTD ID: D0QX6W

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.