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
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Molecular structure representations generated using Open Babel