Details of the Drug

General Information of Drug (ID: DMLFY57)

• Drug Name: Pyrimidinone derivative 5
• Synonyms: PMID28447479-Compound-6
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 419.9
  Logarithm of the Partition Coefficient (xlogp); 2.8
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C21H26ClN3O4
  IUPAC Name: 4-[[2-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetyl]amino]butanoic acid
  Canonical SMILES: CCCCCC1=NC(=CC(=O)N1CC(=O)NCCCC(=O)O)C2=CC=C(C=C2)Cl
  InChI: InChI=1S/C21H26ClN3O4/c1-2-3-4-6-18-24-17(15-8-10-16(22)11-9-15)13-20(27)25(18)14-19(26)23-12-5-7-21(28)29/h8-11,13H,2-7,12,14H2,1H3,(H,23,26)(H,28,29)
  InChIKey: GMCBZWCKSMXZFV-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 137426105
  TTD ID: D03RAU

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.