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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 18 [PMID 16055331] | EMD 386088 | EMD386088
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Specialist databases
GPCRdb Ligand EMD-386088
Other databases
CAS Registry No. 1171123-46-8
ChEMBL Ligand CHEMBL364005
GtoPdb PubChem SID 252166638
PubChem CID 10131112
Search Google for chemical match using the InChIKey BPPGPYJBCVXILI-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BPPGPYJBCVXILI
UniChem Compound Search for chemical match using the InChIKey BPPGPYJBCVXILI-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey BPPGPYJBCVXILI-UHFFFAOYSA-N