Details of the Drug

General Information of Drug (ID: DMA91X2)

• Drug Name: PMID28447479-Compound-14
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 478.5
  Logarithm of the Partition Coefficient (xlogp); 3.3
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C26H27FN4O4
  IUPAC Name: 3-[8-[(4-fluorophenyl)methyl]-16,16-dimethyl-12,14-dioxo-6,8,11,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-13-yl]-2,2-dimethylpropanoic acid
  Canonical SMILES: CC1(C2C(=O)N(C(=O)N2CC3=C1C4=C(N3CC5=CC=C(C=C5)F)N=CC=C4)CC(C)(C)C(=O)O)C
  InChI: InChI=1S/C26H27FN4O4/c1-25(2,23(33)34)14-31-22(32)20-26(3,4)19-17-6-5-11-28-21(17)29(18(19)13-30(20)24(31)35)12-15-7-9-16(27)10-8-15/h5-11,20H,12-14H2,1-4H3,(H,33,34)
  InChIKey: PZDULKFJLQEMQQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 118103593
  TTD ID: D02FWT

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.