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
  ChEBI ID: CHEMBL5878693
  TTD ID: D0FN8Y
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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.