BMS-986121   Click here for help

GtoPdb Ligand ID: 9156

Compound class: Synthetic organic
Comment: BMS-986121 is a positive allosteric modulator (PAM) of the μ opioid receptor [3]. It is one of the compounds claimed in patent WO2014107344 [2]. BMS-986121 is built on a chemical scaffold representing a new chemotype for μ receptor PAMs [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 76.63
Molecular weight 365.99
XLogP 3.54
No. Lipinski's rules broken 0
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Canonical SMILES Clc1cccc(c1Nc1scc(n1)c1ccc(cc1)N(O)[O])Cl
Isomeric SMILES Clc1cccc(c1Nc1scc(n1)c1ccc(cc1)N(O)[O])Cl
InChI InChI=1S/C15H10Cl2N3O2S/c16-11-2-1-3-12(17)14(11)19-15-18-13(8-23-15)9-4-6-10(7-5-9)20(21)22/h1-8,21H,(H,18,19)
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
μ receptor Hs Allosteric modulator Positive 5.7 pKB - 3
pKB 5.7 (KB 2x10-6 M) [3]
μ receptor Hs Allosteric modulator Positive 6.0 pEC50 - 3
pEC50 6.0 (EC50 1x10-6 M) [3]