Details of the Drug

General Information of Drug (ID: DMEGK3Q)

Drug Name
Heterocyclic-fused piperazine derivative 1
Synonyms PMID27724045-Compound-5
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 413.8
Topological Polar Surface Area (xlogp) 2.4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C16H11ClF3N5OS
IUPAC Name
[2-chloro-3-(trifluoromethyl)phenyl]-[3-(1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
Canonical SMILES
C1CN2C(=NN=C2C3=CSC=N3)CN1C(=O)C4=C(C(=CC=C4)C(F)(F)F)Cl
InChI
InChI=1S/C16H11ClF3N5OS/c17-13-9(2-1-3-10(13)16(18,19)20)15(26)24-4-5-25-12(6-24)22-23-14(25)11-7-27-8-21-11/h1-3,7-8H,4-6H2
InChIKey
BDKXTJZVSCTDFF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
66599260
TTD ID
D0R4IT

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.