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)
1. Bisignano P, Burford NT, Shang Y, Marlow B, Livingston KE, Fenton AM, Rockwell K, Budenholzer L, Traynor JR, Gerritz SW et al.. (2015)
Ligand-Based Discovery of a New Scaffold for Allosteric Modulation of the μ-Opioid Receptor.
J Chem Inf Model, 55 (9): 1836-43. [PMID:26347990]
2. Burford N, Alt A. (2014)
Positive allosteric modulators and silent allosteric modulators of the opioid receptor.
Patent number: WO2014107344. Assignee: Bristol-Myers Squibb Company. Priority date: 04/01/2013. Publication date: 10/07/2014.
3. Burford NT, Clark MJ, Wehrman TS, Gerritz SW, Banks M, O'Connell J, Traynor JR, Alt A. (2013)
Discovery of positive allosteric modulators and silent allosteric modulators of the μ-opioid receptor.
Proc Natl Acad Sci USA, 110 (26): 10830-5. [PMID:23754417]