[3H]-almorexant   

GtoPdb Ligand ID: 9465

   
Compound class: Synthetic organic
Comment: A tritiated version of the orexin antagonist almorexant; weakly OX2-selective. Position of tritium ions taken from [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 50.8
Molecular weight 512.23
XLogP 5.18
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CNC(=O)C(N1CCc2c(C1CCc1ccc(cc1)C(F)(F)F)cc(c(c2)OC)OC)c1ccccc1
Isomeric SMILES CNC(=O)[C@@H](c1c([3H])cccc1[3H])N1CCc2c([C@@H]1CCc1ccc(cc1)C(F)(F)F)cc(c(c2)OC)OC
InChI InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1/i7T,8T
InChI Key DKMACHNQISHMDN-AJYYXEBVSA-N
Classification
Compound class Synthetic organic
Database Links
GtoPdb PubChem SID 329968405
PubChem CID 124221648
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