T-516   Click here for help

GtoPdb Ligand ID: 12605

Compound class: Synthetic organic
Comment: T-516 is an OX2 receptor agonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 92.88
Molecular weight 374.54
XLogP 2.47
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC[C@@H]1CC[C@@H](CC1)OC[C@@H]2C(CCC[C@@H]2NS(=O)(=O)C)C(=O)NC[H]
Isomeric SMILES C([H])NC(=O)C1CCC[C@@H]([C@@H]1CO[C@@H]2CC[C@@H](CC2)CC)NS(=O)(=O)C
InChI InChI=1S/C18H34N2O4S/c1-4-13-8-10-14(11-9-13)24-12-16-15(18(21)19-2)6-5-7-17(16)20-25(3,22)23/h13-17,20H,4-12H2,1-3H3,(H,19,21)/t13-,14+,15?,16-,17+/m1/s1
InChI Key YYZIODGIFUUQEK-OZSLIKBDSA-N
References
1. Yukitake H, Fujimoto T, Ishikawa T, Suzuki A, Shimizu Y, Rikimaru K, Ito M, Suzuki M, Kimura H. (2019)
TAK-925, an orexin 2 receptor-selective agonist, shows robust wake-promoting effects in mice.
Pharmacol Biochem Behav, 187: 172794. [PMID:31654653]