Details of the Drug

General Information of Drug (ID: DMR39ZY)

• Drug Name: Chlorobenzamide derivative 1
• Synonyms: PMID27724045-Compound-26
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 450.8
  Logarithm of the Partition Coefficient (xlogp); 5.5
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C20H17ClF6N2O
  IUPAC Name: 2-chloro-N-[3-[1-(trifluoromethyl)cyclopropyl]-2-[6-(trifluoromethyl)pyridin-3-yl]propyl]benzamide
  Canonical SMILES: C1CC1(CC(CNC(=O)C2=CC=CC=C2Cl)C3=CN=C(C=C3)C(F)(F)F)C(F)(F)F
  InChI: InChI=1S/C20H17ClF6N2O/c21-15-4-2-1-3-14(15)17(30)29-11-13(9-18(7-8-18)20(25,26)27)12-5-6-16(28-10-12)19(22,23)24/h1-6,10,13H,7-9,11H2,(H,29,30)
  InChIKey: GRQCSOYTLVIPEY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 73673308
  TTD ID: D0RG4J

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.