RS-102221   Click here for help

GtoPdb Ligand ID: 187

Synonyms: RS-102,221 | RS102221
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 151.52
Molecular weight 612.19
XLogP 2.94
No. Lipinski's rules broken 1
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Canonical SMILES COc1cc(OC)c(cc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O)NS(=O)(=O)c1ccc(cc1)C(F)(F)F
Isomeric SMILES COc1cc(OC)c(cc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O)NS(=O)(=O)c1ccc(cc1)C(F)(F)F
InChI InChI=1S/C27H31F3N4O7S/c1-40-22-16-23(41-2)20(33-42(38,39)18-8-6-17(7-9-18)27(28,29)30)15-19(22)21(35)5-3-4-12-34-13-10-26(11-14-34)24(36)31-25(37)32-26/h6-9,15-16,33H,3-5,10-14H2,1-2H3,(H2,31,32,36,37)
1. Bonhaus DW, Weinhardt KK, Taylor M, DeSouza A, McNeeley PM, Szczepanski K, Fontana DJ, Trinh J, Rocha CL, Dawson MW et al.. (1997)
RS-102221: a novel high affinity and selective, 5-HT2C receptor antagonist.
Neuropharmacology, 36 (4-5): 621-9. [PMID:9225287]
2. Knight AR, Misra A, Quirk K, Benwell K, Revell D, Kennett G, Bickerdike M. (2004)
Pharmacological characterisation of the agonist radioligand binding site of 5-HT(2A), 5-HT(2B) and 5-HT(2C) receptors.
Naunyn Schmiedebergs Arch Pharmacol, 370 (2): 114-23. [PMID:15322733]