compound 16i [PMID: 31525963]   Click here for help

GtoPdb Ligand ID: 10502

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 16i is a pyroglutamide-based antagonist of the P2X7 ligand-gated ion channel [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 77.65
Molecular weight 368.02
XLogP 3.05
No. Lipinski's rules broken 0
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Canonical SMILES O=C(C1CCC(=O)N1c1cccs1)NCc1ccc(cc1Cl)Cl
Isomeric SMILES O=C([C@@H]1CCC(=O)N1c1cccs1)NCc1ccc(cc1Cl)Cl
InChI InChI=1S/C16H14Cl2N2O2S/c17-11-4-3-10(12(18)8-11)9-19-16(22)13-5-6-14(21)20(13)15-2-1-7-23-15/h1-4,7-8,13H,5-6,9H2,(H,19,22)/t13-/m0/s1
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
P2X7 Hs Antagonist Antagonist 6.6 pIC50 - 1
pIC50 6.6 (IC50 2.29x10-7 M) [1]