roxindole   Click here for help

GtoPdb Ligand ID: 52

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 6
Topological polar surface area 39.26
Molecular weight 346.2
XLogP 4.46
No. Lipinski's rules broken 0
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Canonical SMILES Oc1ccc2c(c1)c(CCCCN1CCC(=CC1)c1ccccc1)c[nH]2
Isomeric SMILES Oc1ccc2c(c1)c(CCCCN1CCC(=CC1)c1ccccc1)c[nH]2
InChI InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2
1. Millan MJ, Maiofiss L, Cussac D, Audinot V, Boutin JA, Newman-Tancredi A. (2002)
Differential actions of antiparkinson agents at multiple classes of monoaminergic receptor. I. A multivariate analysis of the binding profiles of 14 drugs at 21 native and cloned human receptor subtypes.
J Pharmacol Exp Ther, 303 (2): 791-804. [PMID:12388666]
2. Newman-Tancredi A, Cussac D, Audinot V, Millan MJ. (1999)
Actions of roxindole at recombinant human dopamine D2, D3 and D4 and serotonin 5-HT1A, 5-HT1B and 5-HT1D receptors.
Naunyn Schmiedebergs Arch Pharmacol, 359 (6): 447-53. [PMID:10431754]