zatebradine   Click here for help

GtoPdb Ligand ID: 2358

Synonyms: UL-FS49
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 0
Rotatable bonds 11
Topological polar surface area 60.47
Molecular weight 456.26
XLogP 2.7
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1OC)CCN(CCCN1CCc2c(CC1=O)cc(c(c2)OC)OC)C
Isomeric SMILES COc1ccc(cc1OC)CCN(CCCN1CCc2c(CC1=O)cc(c(c2)OC)OC)C
InChI InChI=1S/C26H36N2O5/c1-27(13-9-19-7-8-22(30-2)23(15-19)31-3)11-6-12-28-14-10-20-16-24(32-4)25(33-5)17-21(20)18-26(28)29/h7-8,15-17H,6,9-14,18H2,1-5H3
InChI Key KEDQCFRVSHYKLR-UHFFFAOYSA-N