BW723C86   Click here for help

GtoPdb Ligand ID: 161

Synonyms: BW-72386
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 79.28
Molecular weight 286.11
XLogP 2.56
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(Cc1c[nH]c2c1cc(OCc1cccs1)cc2)N
Isomeric SMILES CC(Cc1c[nH]c2c1cc(OCc1cccs1)cc2)N
InChI InChI=1S/C16H18N2OS/c1-11(17)7-12-9-18-16-5-4-13(8-15(12)16)19-10-14-3-2-6-20-14/h2-6,8-9,11,18H,7,10,17H2,1H3
InChI Key ALFGDCNSEBJYSP-UHFFFAOYSA-N
References
1. Beattie DT, Smith JA, Marquess D, Vickery RG, Armstrong SR, Pulido-Rios T, McCullough JL, Sandlund C, Richardson C, Mai N et al.. (2004)
The 5-HT4 receptor agonist, tegaserod, is a potent 5-HT2B receptor antagonist in vitro and in vivo.
Br J Pharmacol, 143 (5): 549-60. [PMID:15466450]
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]
3. Schaerlinger B, Hickel P, Etienne N, Guesnier L, Maroteaux L. (2003)
Agonist actions of dihydroergotamine at 5-HT2B and 5-HT2C receptors and their possible relevance to antimigraine efficacy.
Br J Pharmacol, 140 (2): 277-84. [PMID:12970106]