General Information of Drug (ID: DMST6C2)

Drug Name
PMID26560530-Compound-49
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 420.8
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C17H14ClFN6O2S
IUPAC Name
2-[2-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide
Canonical SMILES
CC(=O)NC1=CC(=CC=C1)N2N=C(N=N2)SCC(=O)NC3=CC(=C(C=C3)F)Cl
InChI
InChI=1S/C17H14ClFN6O2S/c1-10(26)20-11-3-2-4-13(7-11)25-23-17(22-24-25)28-9-16(27)21-12-5-6-15(19)14(18)8-12/h2-8H,9H2,1H3,(H,20,26)(H,21,27)
InChIKey
NIWRZNPQACMKRY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2810536
TTD ID
D0O9JZ

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.