EMD-386088   Click here for help

GtoPdb Ligand ID: 8428

Synonyms: compound 18 [PMID 16055331] | EMD 386088 | EMD386088
Compound class: Synthetic organic
Comment: This compound was discovered as the result of a medicinal chemistry programme directed towards the design and synthesis of new tool compounds which are potent and selective 5-HT6 receptor agonists [1]. Such a tool compound could be used to investigate the in vivo functional role of 5-HT6 receptors.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 27.82
Molecular weight 246.09
XLogP 2.87
No. Lipinski's rules broken 0
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Canonical SMILES Clc1ccc2c(c1)c(C1=CCNCC1)c([nH]2)C
Isomeric SMILES Clc1ccc2c(c1)c(C1=CCNCC1)c([nH]2)C
InChI InChI=1S/C14H15ClN2/c1-9-14(10-4-6-16-7-5-10)12-8-11(15)2-3-13(12)17-9/h2-4,8,16-17H,5-7H2,1H3
1. Mattsson C, Sonesson C, Sandahl A, Greiner HE, Gassen M, Plaschke J, Leibrock J, Böttcher H. (2005)
2-Alkyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indoles as novel 5-HT6 receptor agonists.
Bioorg Med Chem Lett, 15 (19): 4230-4. [PMID:16055331]