BMS-986122   

GtoPdb Ligand ID: 9157

Compound class: Synthetic organic
Comment: BMS-986122 is a positive allosteric modulator (PAM) of the μ opioid receptor [3]. It is one of the compounds claimed in patent WO2014107344 [2]. BMS-986122 is built on a chemical scaffold representing a new chemotype for μ receptor PAMs [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 80.29
Molecular weight 446.94
XLogP 4.66
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(cc1Br)C1SCCN1S(=O)(=O)c1ccc(cc1)Cl
Isomeric SMILES COc1ccc(cc1Br)C1SCCN1S(=O)(=O)c1ccc(cc1)Cl
InChI InChI=1S/C16H15BrClNO3S2/c1-22-15-7-2-11(10-14(15)17)16-19(8-9-23-16)24(20,21)13-5-3-12(18)4-6-13/h2-7,10,16H,8-9H2,1H3
InChI Key PNGJPVDGZNPZHY-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-(3-bromo-4-methoxyphenyl)-3-(4-chlorophenyl)sulfonyl-1,3-thiazolidine
Database Links
GtoPdb PubChem SID 315661241
PubChem CID 4644453
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