Details of the Drug

General Information of Drug (ID: DMM0BVE)

• Drug Name: PMID28447479-Compound-23
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 632.5
  Logarithm of the Partition Coefficient (xlogp); 5.3
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 12
• Chemical Identifiers:
  Formula: C28H27F7N4O5
  IUPAC Name: 2-fluoro-N-[(2R)-3-methyl-1-[3-methyl-2,4-dioxo-1-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]decan-8-yl]-1-oxobutan-2-yl]-5-(trifluoromethyl)benzamide
  Canonical SMILES: CC(C)[C@H](C(=O)N1CCC2(CC1)C(=O)N(C(=O)N2C3=CC=C(C=C3)OC(F)(F)F)C)NC(=O)C4=C(C=CC(=C4)C(F)(F)F)F
  InChI: InChI=1S/C28H27F7N4O5/c1-15(2)21(36-22(40)19-14-16(27(30,31)32)4-9-20(19)29)23(41)38-12-10-26(11-13-38)24(42)37(3)25(43)39(26)17-5-7-18(8-6-17)44-28(33,34)35/h4-9,14-15,21H,10-13H2,1-3H3,(H,36,40)/t21-/m1/s1
  InChIKey: BYITUQUWMVRENA-OAQYLSRUSA-N
• Cross-matching ID:
  PubChem CID: 118417827
  TTD ID: D0U8BD

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	Not Available	[1]

References

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