Details of the Drug

General Information of Drug (ID: DM9IL5Q)

• Drug Name: Heteroaromatic ring derivative 4
• Synonyms: PMID28447479-Compound-19
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 518.6
  Logarithm of the Partition Coefficient (xlogp); 5.1
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C25H33F3N8O
  IUPAC Name: 3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]-1-[4-[5-(2H-triazol-4-yl)pentyl]piperidin-1-yl]propan-1-one
  Canonical SMILES: CC1=NN(N=N1)CC2=C(C=CC(=C2)C(F)(F)F)CCC(=O)N3CCC(CC3)CCCCCC4=NNN=C4
  InChI: InChI=1S/C25H33F3N8O/c1-18-30-34-36(32-18)17-21-15-22(25(26,27)28)9-7-20(21)8-10-24(37)35-13-11-19(12-14-35)5-3-2-4-6-23-16-29-33-31-23/h7,9,15-16,19H,2-6,8,10-14,17H2,1H3,(H,29,31,33)
  InChIKey: KVDZWWLIQHBBCT-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 117822606
  TTD ID: D0FN8Y

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.