eletriptan   Click here for help

GtoPdb Ligand ID: 40

Synonyms: Relpax® | UK 116044
Approved drug
eletriptan is an approved drug (FDA (2002))
Compound class: Synthetic organic
Comment: Approved as eletriptan hydrobromide.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 61.55
Molecular weight 382.17
XLogP 3.91
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCCC1Cc1c[nH]c2c1cc(cc2)CCS(=O)(=O)c1ccccc1
Isomeric SMILES CN1CCC[C@@H]1Cc1c[nH]c2c1cc(cc2)CCS(=O)(=O)c1ccccc1
InChI InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1
InChI Key PWVXXGRKLHYWKM-LJQANCHMSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2002))
IUPAC Name Click here for help
3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-5-(2-phenylsulfonylethyl)-1H-indole
International Nonproprietary Names Click here for help
INN number INN
7426 eletriptan
Synonyms Click here for help
Relpax® | UK 116044
Database Links Click here for help
CAS Registry No. 143322-58-1 (source: Scifinder)
ChEBI CHEBI:50922
ChEMBL Ligand CHEMBL1510
DrugBank Ligand DB00216
DrugCentral Ligand 995
GtoPdb PubChem SID 135650227
PubChem CID 77993
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Wikipedia Eletriptan