Details of the Drug

General Information of Drug (ID: DMDL3A5)

• Drug Name: Piperazine derivative 6
• Synonyms: PMID27724045-Compound-4
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 418.7
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C18H12ClF5N2O2
  IUPAC Name: 4-[2-chloro-3-(trifluoromethyl)benzoyl]-1-(2,4-difluorophenyl)piperazin-2-one
  Canonical SMILES: C1CN(C(=O)CN1C(=O)C2=C(C(=CC=C2)C(F)(F)F)Cl)C3=C(C=C(C=C3)F)F
  InChI: InChI=1S/C18H12ClF5N2O2/c19-16-11(2-1-3-12(16)18(22,23)24)17(28)25-6-7-26(15(27)9-25)14-5-4-10(20)8-13(14)21/h1-5,8H,6-7,9H2
  InChIKey: VNEYCAAUOFFQMB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 25241867
  TTD ID: D0QC5O

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
P2X purinoceptor 7 (P2RX7)	TT473XN	P2RX7_HUMAN	Antagonist	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
P2X purinoceptor 7 (P2RX7)	DTT	P2RX7	3.17E-01	-0.1	-0.22
P2X purinoceptor 7 (P2RX7)	DTT	P2RX7	5.97E-02	0.16	0.37

References

• [1] P2X7 receptor antagonists: a patent review (2010-2015).Expert Opin Ther Pat. 2017 Mar;27(3):257-267.