BMS-986121   

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].
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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)
InChI Key XUVKOFBHMYDXMJ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[(4-{2-[(2,6-dichlorophenyl)amino]-1,3-thiazol-4-yl}phenyl)(hydroxy)imino]-λ1-oxidanyl
Database Links
GtoPdb PubChem SID 315661240
PubChem CID 121231403
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