Details of the Drug

General Information of Drug (ID: DM3WHL2)

• Drug Name: Azetidinyl-piperazine derivative 3
• Synonyms: PMID29053063-Compound-2b
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 515
  Logarithm of the Partition Coefficient (xlogp); 4.4
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C21H18ClF3N4O2S2
  IUPAC Name: [4-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1,3-thiazol-4-yl)methanone
  Canonical SMILES: C1CN(CCN1C2CN(C2)C(=O)C3=C(C4=C(S3)C=C(C=C4)C(F)(F)F)Cl)C(=O)C5=CSC=N5
  InChI: InChI=1S/C21H18ClF3N4O2S2/c22-17-14-2-1-12(21(23,24)25)7-16(14)33-18(17)20(31)29-8-13(9-29)27-3-5-28(6-4-27)19(30)15-10-32-11-26-15/h1-2,7,10-11,13H,3-6,8-9H2
  InChIKey: HKKPDZNDQBHUOD-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 66840555
  TTD ID: D00KFI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Monoglyceride lipase (MAGL)	TTZ963I	MGLL_HUMAN	Inhibitor	[1]

References

• [1] A patent review of Monoacylglycerol Lipase (MAGL) inhibitors (2013-2017).Expert Opin Ther Pat. 2017 Dec;27(12):1341-1351.