A438079   Click here for help

GtoPdb Ligand ID: 4118

Synonyms: A 438079 | A-438079
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: A438079 is a P2X7R antagonist.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 56.49
Molecular weight 305.02
XLogP 3.87
No. Lipinski's rules broken 0
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Canonical SMILES Clc1c(Cl)cccc1c1nnnn1Cc1cccnc1
Isomeric SMILES Clc1c(Cl)cccc1c1nnnn1Cc1cccnc1
InChI InChI=1S/C13H9Cl2N5/c14-11-5-1-4-10(12(11)15)13-17-18-19-20(13)8-9-3-2-6-16-7-9/h1-7H,8H2
Immunopharmacology Comments
A438079 has shown in vivo anti-inflammatory activity in a mouse model of salivary gland exocrinopathy, which suggets that P2X7R antagonism may be a novel mechanism that could be exploited to ameliorate symptoms of Sjögrens syndrome (e.g. to reduce salivary gland inflammation and improve secretory function) [2].