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
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 559
Topological Polar Surface Area (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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 P2X7 receptor antagonists: a patent review (2010-2015).Expert Opin Ther Pat. 2017 Mar;27(3):257-267.
2 Efficacy and safety of CE-224,535, an antagonist of P2X7 receptor, in treatment of patients with rheumatoid arthritis inadequately controlled by methotrexate. J Rheumatol. 2012 Apr;39(4):720-7.
3 Clinical pipeline report, company report or official report of AstraZeneca (2009).
4 Antibodies and venom peptides: new modalities for ion channels. Nat Rev Drug Discov. 2019 May;18(5):339-357.
5 Molecular and functional properties of P2X receptors ecent progress and persisting challenges. Purinergic Signal. 2012 September; 8(3): 375-417.
6 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
7 Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).
8 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
9 Pharmacological characterization of a novel centrally permeable P2X7 receptor antagonist: JNJ-47965567. Br J Pharmacol. 2013 Oct;170(3):624-40.