General Information of Drug (ID: DM9QB2S)

Drug Name
Triazole derivative 1
Synonyms PMID26560530-Compound-42
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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