SRI22141   Click here for help

GtoPdb Ligand ID: 11694

Synonyms: SRI 22141 | SRI-22141
Compound class: Synthetic organic
Comment: SRI22141 is a dual μ/δ opioid receptor agonist [1]. It was designed as a tool to determine if dual μ/δ agonism could offer a therapeutic option for neuropathic pain, with reduced side effects (re. tolerance and addiction liabilities) compared to traditional μ agonists.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 54.82
Molecular weight 564.22
XLogP 5.77
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(cc1)c1cnc2c(c1)C[C@@]1([C@@]34[C@H]2Oc2c4c(C[C@H]1N(CC3)C)ccc2O)OCCCc1ccccc1
Isomeric SMILES CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@]2(Cc1c4ncc(c1)c1ccc(Cl)cc1)OCCCc1ccccc1)c35
InChI InChI=1S/C35H33ClN2O3/c1-38-16-15-34-30-24-11-14-28(39)32(30)41-33(34)31-25(18-26(21-37-31)23-9-12-27(36)13-10-23)20-35(34,29(38)19-24)40-17-5-8-22-6-3-2-4-7-22/h2-4,6-7,9-14,18,21,29,33,39H,5,8,15-17,19-20H2,1H3/t29-,33+,34+,35-/m1/s1
InChI Key AQMQWKFSMIRRJA-OGICNVKRSA-N
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Compound class Synthetic organic
Synonyms Click here for help
SRI 22141 | SRI-22141
Database Links Click here for help
BindingDB Ligand 50398758
ChEMBL Ligand CHEMBL2179656
GtoPdb PubChem SID 442878720
PubChem CID 71460944
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