TCS-OX2-29   Click here for help

GtoPdb Ligand ID: 4038

Synonyms: compound 29 [PMID: 14643355] [1] | KB-11822 | TCS OX2 29
Compound class: Synthetic organic
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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 8
Topological polar surface area 63.69
Molecular weight 397.24
XLogP 2.29
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc2CN(CCc2cc1OC)C(=O)C(C(C)(C)C)NCc1ccncc1
Isomeric SMILES COc1cc2CN(CCc2cc1OC)C(=O)[C@H](C(C)(C)C)NCc1ccncc1
InChI InChI=1S/C23H31N3O3/c1-23(2,3)21(25-14-16-6-9-24-10-7-16)22(27)26-11-8-17-12-19(28-4)20(29-5)13-18(17)15-26/h6-7,9-10,12-13,21,25H,8,11,14-15H2,1-5H3/t21-/m1/s1
1. Hirose M, Egashira S, Goto Y, Hashihayata T, Ohtake N, Iwaasa H, Hata M, Fukami T, Kanatani A, Yamada K. (2003)
N-acyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline: the first orexin-2 receptor selective non-peptidic antagonist.
Bioorg Med Chem Lett, 13 (24): 4497-9. [PMID:14643355]
2. Mould R, Brown J, Marshall FH, Langmead CJ. (2014)
Binding kinetics differentiates functional antagonism of orexin-2 receptor ligands.
Br J Pharmacol, 171 (2): 351-63. [PMID:23692283]