[125I]S70254   Click here for help

GtoPdb Ligand ID: 7779

 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 2
Rotatable bonds 7
Topological polar surface area 67.01
Molecular weight 485.06
XLogP 5.16
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES ICC(=O)NCCc1c2nc(OC)ccc2[nH]c1c1cccc2c1cccc2
Isomeric SMILES [125I]CC(=O)NCCc1c2nc(OC)ccc2[nH]c1c1cccc2c1cccc2
InChI InChI=1S/C22H20IN3O2/c1-28-20-10-9-18-22(26-20)17(11-12-24-19(27)13-23)21(25-18)16-8-4-6-14-5-2-3-7-15(14)16/h2-10,25H,11-13H2,1H3,(H,24,27)/i23-2
InChI Key ZYVDSJZCXRMXGR-FOKFMTIASA-N
References
1. Legros C, Brasseur C, Delagrange P, Ducrot P, Nosjean O, Boutin JA. (2016)
Alternative Radioligands for Investigating the Molecular Pharmacology of Melatonin Receptors.
J Pharmacol Exp Ther, 356 (3): 681-92. [PMID:26759496]
2. Legros C, Matthey U, Grelak T, Pedragona-Moreau S, Hassler W, Yous S, Thomas E, Suzenet F, Folleas B, Lefoulon F et al.. (2013)
New Radioligands for Describing the Molecular Pharmacology of MT1 and MT2 Melatonin Receptors.
Int J Mol Sci, 14 (5): 8948-62. [PMID:23698757]