BMS-986123   

GtoPdb Ligand ID: 9159

Compound class: Synthetic organic
Comment: BMS-986123 is a silent (or neutral) allosteric modulator (SAM) of the μ opioid receptor [2]. It is one of the compounds claimed in patent WO2014107344 [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 103.76
Molecular weight 395.07
XLogP 1.91
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(cc1N(O)[O])C1SCCN1S(=O)(=O)c1ccc(cc1)C
Isomeric SMILES COc1ccc(cc1N(O)[O])C1SCCN1S(=O)(=O)c1ccc(cc1)C
InChI InChI=1S/C17H19N2O5S2/c1-12-3-6-14(7-4-12)26(22,23)18-9-10-25-17(18)13-5-8-16(24-2)15(11-13)19(20)21/h3-8,11,17,20H,9-10H2,1-2H3
InChI Key AXAIHSGKCYUSAN-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel