RS-127445   Click here for help

GtoPdb Ligand ID: 188

Synonyms: RS 127445  | RS-127445-190 | RS127445
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 1
Rotatable bonds 2
Topological polar surface area 51.8
Molecular weight 281.13
XLogP 3.96
No. Lipinski's rules broken 0
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Canonical SMILES Nc1nc(cc(n1)c1ccc(c2c1cccc2)F)C(C)C
Isomeric SMILES Nc1nc(cc(n1)c1ccc(c2c1cccc2)F)C(C)C
InChI InChI=1S/C17H16FN3/c1-10(2)15-9-16(21-17(19)20-15)13-7-8-14(18)12-6-4-3-5-11(12)13/h3-10H,1-2H3,(H2,19,20,21)
1. Bonhaus DW, Flippin LA, Greenhouse RJ, Jaime S, Rocha C, Dawson M, Van Natta K, Chang LK, Pulido-Rios T, Webber A et al.. (1999)
RS-127445: a selective, high affinity, orally bioavailable 5-HT2B receptor antagonist.
Br J Pharmacol, 127 (5): 1075-82. [PMID:10455251]
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]