BRL-15572   

GtoPdb Ligand ID: 10

Synonyms: BRL 15572 | BRL-15,572 | BRL15572
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 26.71
Molecular weight 406.18
XLogP 5.3
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES Clc1cccc(c1)N1CCN(CC1)CC(C(c1ccccc1)c1ccccc1)O
Isomeric SMILES Clc1cccc(c1)N1CCN(CC1)CC(C(c1ccccc1)c1ccccc1)O
InChI InChI=1S/C25H27ClN2O/c26-22-12-7-13-23(18-22)28-16-14-27(15-17-28)19-24(29)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,24-25,29H,14-17,19H2
InChI Key QJHCTHPYUOXOGM-UHFFFAOYSA-N
References
1. Price GW, Burton MJ, Collin LJ, Duckworth M, Gaster L, Göthert M, Jones BJ, Roberts C, Watson JM, Middlemiss DN. (1997)
SB-216641 and BRL-15572--compounds to pharmacologically discriminate h5-HT1B and h5-HT1D receptors.
Naunyn Schmiedebergs Arch. Pharmacol., 356 (3): 312-20. [PMID:9303567]