[3H]eletriptan   Click here for help

GtoPdb Ligand ID: 118

 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
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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 C([3H])(N1CCC[C@@H]1Cc1c[nH]c2c1cc(cc2)CCS(=O)(=O)c1ccccc1)([3H])[3H]
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/i1T3
InChI Key PWVXXGRKLHYWKM-YWMWWHSFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-(tritritiomethyl)pyrrolidin-2-yl]methyl]-1H-indole
Database Links Click here for help
ChEMBL Ligand CHEMBL1628626
GtoPdb PubChem SID 135651151
PubChem CID 53318014
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