Details of the Drug

General Information of Drug (ID: DMRN2QI)

• Drug Name: Pyrazolodiazepine derivative 1
• Synonyms: PMID26560530-Compound-28
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 351.6
  Logarithm of the Partition Coefficient (xlogp); 3.1
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C18H33N5S
  IUPAC Name: (6S)-6-(4-aminobutyl)-2,4-bis(2-methylpropyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepine-8-thione
  Canonical SMILES: CC(C)CN1C[C@@H](NC(=S)C2=NN(C=C21)CC(C)C)CCCCN
  InChI: InChI=1S/C18H33N5S/c1-13(2)9-22-11-15(7-5-6-8-19)20-18(24)17-16(22)12-23(21-17)10-14(3)4/h12-15H,5-11,19H2,1-4H3,(H,20,24)/t15-/m0/s1
  InChIKey: SRDGVWFRHBVJPL-HNNXBMFYSA-N
• Cross-matching ID:
  PubChem CID: 46236234
  TTD ID: D0GR1X

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.