Details of the Drug

General Information of Drug (ID: DM1KHGY)

• Drug Name: Triazolo-pyrazinone derivative 1
• Synonyms: PMID27724045-Compound-35
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 559
  Logarithm of the Partition Coefficient (xlogp); 5.2
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C26H18ClF3N4O3S
  IUPAC Name: 3-[[2-(4-chlorophenyl)phenyl]methylsulfonyl]-7-[2-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
  Canonical SMILES: CC1=C(C=CC=C1N2C=CN3C(=NN=C3S(=O)(=O)CC4=CC=CC=C4C5=CC=C(C=C5)Cl)C2=O)C(F)(F)F
  InChI: InChI=1S/C26H18ClF3N4O3S/c1-16-21(26(28,29)30)7-4-8-22(16)33-13-14-34-23(24(33)35)31-32-25(34)38(36,37)15-18-5-2-3-6-20(18)17-9-11-19(27)12-10-17/h2-14H,15H2,1H3
  InChIKey: BEOJDRXHECGYFM-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 56944547
  TTD ID: D0N4RJ

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.