LY2940094   Click here for help

GtoPdb Ligand ID: 9462

Synonyms: BTRX-246040 [1] | compound 36 [PMID: 24678969] | LY-2940094
Compound class: Synthetic organic
Comment: LY2940094 is a potent and selective nociceptin receptor antagonist [4], with potential clinical utility as a treatment for neurobehavioral disorders [3,6].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 91.13
Molecular weight 480.12
XLogP 2.16
No. Lipinski's rules broken 0
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Canonical SMILES OCc1cccnc1n1nc(c(c1)CN1CCC2(CC1)OCC(c1c2sc(c1)Cl)(F)F)C
Isomeric SMILES OCc1cccnc1n1nc(c(c1)CN1CCC2(CC1)OCC(c1c2sc(c1)Cl)(F)F)C
InChI InChI=1S/C22H23ClF2N4O2S/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3
1. Ferrari F, Rizzo S, Ruzza C, Calo G. (2020)
Detailed In Vitro Pharmacological Characterization of the Clinically Viable Nociceptin/Orphanin FQ Peptide Receptor Antagonist BTRX-246040.
J Pharmacol Exp Ther, 373 (1): 34-43. [PMID:31937563]
2. Post A, Smart TS, Jackson K, Mann J, Mohs R, Rorick-Kehn L, Statnick M, Anton R, O'Malley SS, Wong CJ. (2016)
Proof-of-Concept Study to Assess the Nociceptin Receptor Antagonist LY2940094 as a New Treatment for Alcohol Dependence.
Alcohol Clin Exp Res, 40 (9): 1935-44. [PMID:27435979]
3. Post A, Smart TS, Krikke-Workel J, Dawson GR, Harmer CJ, Browning M, Jackson K, Kakar R, Mohs R, Statnick M et al.. (2016)
A Selective Nociceptin Receptor Antagonist to Treat Depression: Evidence from Preclinical and Clinical Studies.
Neuropsychopharmacology, 41 (7): 1803-12. [PMID:26585287]
4. Toledo MA, Pedregal C, Lafuente C, Diaz N, Martinez-Grau MA, Jiménez A, Benito A, Torrado A, Mateos C, Joshi EM et al.. (2014)
Discovery of a novel series of orally active nociceptin/orphanin FQ (NOP) receptor antagonists based on a dihydrospiro(piperidine-4,7'-thieno[2,3-c]pyran) scaffold.
J Med Chem, 57 (8): 3418-29. [PMID:24678969]
5. Witkin JM, Rorick-Kehn LM, Benvenga MJ, Adams BL, Gleason SD, Knitowski KM, Li X, Chaney S, Falcone JF, Smith JW et al.. (2016)
Preclinical findings predicting efficacy and side-effect profile of LY2940094, an antagonist of nociceptin receptors.
Pharmacol Res Perspect, 4 (6): e00275. [PMID:28097008]
6. Witkin JM, Wallace TL, Martin WJ. (2019)
Therapeutic Approaches for NOP Receptor Antagonists in Neurobehavioral Disorders: Clinical Studies in Major Depressive Disorder and Alcohol Use Disorder with BTRX-246040 (LY2940094).
Handb Exp Pharmacol, 254: 399-415. [PMID:30701317]