S26284   Click here for help

GtoPdb Ligand ID: 1355

Synonyms: S 26284
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 15
Topological polar surface area 76.66
Molecular weight 512.27
XLogP 6.02
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)NCCc1cccc2c1cc(OCCCCOc1ccc3c(c1)c(CCNC(=O)C)ccc3)cc2
Isomeric SMILES CC(=O)NCCc1cccc2c1cc(OCCCCOc1ccc3c(c1)c(CCNC(=O)C)ccc3)cc2
InChI InChI=1S/C32H36N2O4/c1-23(35)33-17-15-27-9-5-7-25-11-13-29(21-31(25)27)37-19-3-4-20-38-30-14-12-26-8-6-10-28(32(26)22-30)16-18-34-24(2)36/h5-14,21-22H,3-4,15-20H2,1-2H3,(H,33,35)(H,34,36)
InChI Key AGGOYESCDGTCOY-UHFFFAOYSA-N
References
1. Audinot V, Mailliet F, Lahaye-Brasseur C, Bonnaud A, Le Gall A, Amossé C, Dromaint S, Rodriguez M, Nagel N, Galizzi JP et al.. (2003)
New selective ligands of human cloned melatonin MT1 and MT2 receptors.
Naunyn Schmiedebergs Arch Pharmacol, 367 (6): 553-61. [PMID:12764576]