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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
BTRX-246040 [1] | compound 36 [PMID: 24678969] | LY-2940094
Database Links Click here for help
Specialist databases
GPCRdb Ligand LY2940094
Other databases
ChEMBL Ligand CHEMBL3304244
GtoPdb PubChem SID 329968402
PubChem CID 52914971
Search Google for chemical match using the InChIKey NKQHBJNRBKHUQR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone NKQHBJNRBKHUQR
UniChem Compound Search for chemical match using the InChIKey NKQHBJNRBKHUQR-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey NKQHBJNRBKHUQR-UHFFFAOYSA-N