Details of the Drug

General Information of Drug (ID: DMQRECT)

• Drug Name: Dihydroisoxazole derivative 1
• Synonyms: PMID26560530-Compound-51
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 499.4
  Logarithm of the Partition Coefficient (xlogp); 3.7
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C23H23BrN4O4
  IUPAC Name: benzyl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
  Canonical SMILES: C1C(ON=C1Br)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4
  InChI: InChI=1S/C23H23BrN4O4/c24-21-11-17(32-28-21)13-26-22(29)20(10-16-12-25-19-9-5-4-8-18(16)19)27-23(30)31-14-15-6-2-1-3-7-15/h1-9,12,17,20,25H,10-11,13-14H2,(H,26,29)(H,27,30)/t17?,20-/m0/s1
  InChIKey: MAQVWGRATZCTBU-OZBJMMHXSA-N
• Cross-matching ID:
  PubChem CID: 644315
  CAS Number: 744198-17-2
  TTD ID: D0PM3J

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.