E-52862   Click here for help

GtoPdb Ligand ID: 10431

Synonyms: compound 28 [PMID: 22784008] | E52862 | MR309 [4] | sigma 1 receptor antagonist (S1RA) [10]
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: E-52862 is a σ1 receptor antagonist [6]. It has been shown to exert dose-dependent antinociceptive effects in several neuropathic pain models.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 39
Molecular weight 337.18
XLogP 3.36
No. Lipinski's rules broken 0
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Canonical SMILES Cc1cc(nn1c1ccc2c(c1)cccc2)OCCN1CCOCC1
Isomeric SMILES Cc1cc(nn1c1ccc2c(c1)cccc2)OCCN1CCOCC1
InChI InChI=1S/C20H23N3O2/c1-16-14-20(25-13-10-22-8-11-24-12-9-22)21-23(16)19-7-6-17-4-2-3-5-18(17)15-19/h2-7,14-15H,8-13H2,1H3
Selectivity at other protein targets
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
sigma non-opioid intracellular receptor 1 Primary target of this compound Hs Antagonist Antagonist 7.8 pKi - 6
pKi 7.8 (Ki 1.7x10-8 M) [6]
Description: Binding affinity to human σ1R in transfected HEK-293 membranes using [3H](+)-pentazocine as radioligand.