Details of the Drug

General Information of Drug (ID: DMKF26Z)

Drug Name
PMID26560530-Compound-13
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 482.5
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C18H22N6O6S2
IUPAC Name
2-[imidazo[1,2-d][1,2,4]thiadiazol-3-yl-[6-[(2-nitrophenyl)sulfonylamino]hexyl]amino]acetic acid
Canonical SMILES
C1=CC=C(C(=C1)[N+](=O)[O-])S(=O)(=O)NCCCCCCN(CC(=O)O)C2=NSC3=NC=CN23
InChI
InChI=1S/C18H22N6O6S2/c25-16(26)13-22(17-21-31-18-19-10-12-23(17)18)11-6-2-1-5-9-20-32(29,30)15-8-4-3-7-14(15)24(27)28/h3-4,7-8,10,12,20H,1-2,5-6,9,11,13H2,(H,25,26)
InChIKey
NCXBWLQKBKSTHD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11202494
ChEBI ID
CHEMBL192921
TTD ID
D0KK6L
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Coagulation factor XIIIA (F13A1) TTXI2RA F13A_HUMAN Inhibitor [1]
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.