Details of the Drug

General Information of Drug (ID: DM2QWXF)

• Drug Name: PMID26560530-Compound-32
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 437.5
  Logarithm of the Partition Coefficient (xlogp); 1.8
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C21H29N2O6S+
  IUPAC Name: [(5S)-5-carboxy-2-oxo-5-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentyl]-dimethylsulfanium
  Canonical SMILES: C[S+](C)CC(=O)CC[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)OCC2=CC=CC=C2
  InChI: InChI=1S/C21H28N2O6S/c1-30(2)14-16(24)10-11-17(20(26)27)22-19(25)18-9-6-12-23(18)21(28)29-13-15-7-4-3-5-8-15/h3-5,7-8,17-18H,6,9-14H2,1-2H3,(H-,22,25,26,27)/p+1/t17-,18-/m0/s1
  InChIKey: SKEWALVSEUJDCH-ROUUACIJSA-O
• Cross-matching ID:
  PubChem CID: 16049202
  TTD ID: D0Y6TX

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.