[3H]L748337   Click here for help

GtoPdb Ligand ID: 13196

 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
Comment: Tritium labelled analogue of the β3-AR antagonist L-748337.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 14
Topological polar surface area 125.14
Molecular weight 497.61
XLogP -0.05
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)NCC1=CC=CC(=C1)OC[C@H](CNCCC2=CC=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)O
Isomeric SMILES CC(=O)NCC1=CC(=CC=C1)OC[C@H](CNCCC2=CC=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)O
InChI InChI=1S/C26H31N3O5S/c1-20(30)28-17-22-6-5-7-25(16-22)34-19-24(31)18-27-15-14-21-10-12-23(13-11-21)29-35(32,33)26-8-3-2-4-9-26/h2-13,16,24,27,29,31H,14-15,17-19H2,1H3,(H,28,30)/t24-/m0/s1
InChI Key AWIONHVPTYTSHZ-DEOSSOPVSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel