Details of the Drug

General Information of Drug (ID: DMWSL5G)

• Drug Name: PMID28447479-Compound-20
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 479.4
  Logarithm of the Partition Coefficient (xlogp); 3.8
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C20H19F6N3O4
  IUPAC Name: 5-O-[[3,5-bis(trifluoromethyl)phenyl]methyl] 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
  Canonical SMILES: CCOC(=O)C1=NN2CCCN(CC2=C1)C(=O)OCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
  InChI: InChI=1S/C20H19F6N3O4/c1-2-32-17(30)16-9-15-10-28(4-3-5-29(15)27-16)18(31)33-11-12-6-13(19(21,22)23)8-14(7-12)20(24,25)26/h6-9H,2-5,10-11H2,1H3
  InChIKey: UVKJSSLAVQPIDP-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 78425825
  TTD ID: D0F7NL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Extracellular lysophospholipase D (E-NPP2)	TTSCIM2	ENPP2_HUMAN	Inhibitor	[1]

References

• [1] Autotaxin inhibitors: a patent review (2012-2016).Expert Opin Ther Pat. 2017 Jul;27(7):815-829.