Cp-1   Click here for help

GtoPdb Ligand ID: 10280

Compound class: Synthetic organic
Comment: Weakly OX2-selective antagonist.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 63.69
Molecular weight 513.22
XLogP 4.02
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNC(=O)[C@H](N1CCc2c([C@@H]1CCc1ccc(nc1)C(F)(F)F)cc(c(c2)OC)OC)c1ccccc1
Isomeric SMILES CNC(=O)[C@H](N1CCc2c([C@@H]1CCc1ccc(nc1)C(F)(F)F)cc(c(c2)OC)OC)c1ccccc1
InChI InChI=1S/C28H30F3N3O3/c1-32-27(35)26(19-7-5-4-6-8-19)34-14-13-20-15-23(36-2)24(37-3)16-21(20)22(34)11-9-18-10-12-25(33-17-18)28(29,30)31/h4-8,10,12,15-17,22,26H,9,11,13-14H2,1-3H3,(H,32,35)/t22-,26+/m0/s1
InChI Key FIINKDGVMNTVCW-BKMJKUGQSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
OX2 receptor Hs Antagonist Antagonist 8.5 – 9.3 pKi - 1-2
pKi 8.5 – 9.3 [1-2]
OX1 receptor Hs Antagonist Antagonist 7.6 – 8.0 pKi - 1-2
pKi 7.6 – 8.0 [1-2]
Ligand mentioned in the following text fields