[125I]DIV880   Click here for help

GtoPdb Ligand ID: 7771

 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 2
Hydrogen bond donors 0
Rotatable bonds 10
Topological polar surface area 63.22
Molecular weight 528.1
XLogP 5.29
No. Lipinski's rules broken 1
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Canonical SMILES COc1cc(Cc2cc(OC)c(cc2I)OC)c(cc1OC)CC(=O)OC(C)(C)C
Isomeric SMILES COc1cc(Cc2cc(OC)c(cc2[125I])OC)c(cc1OC)CC(=O)OC(C)(C)C
InChI InChI=1S/C23H29IO6/c1-23(2,3)30-22(25)12-15-10-19(27-5)18(26-4)9-14(15)8-16-11-20(28-6)21(29-7)13-17(16)24/h9-11,13H,8,12H2,1-7H3/i24-2
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]