bisoprolol   Click here for help

GtoPdb Ligand ID: 7129

Synonyms: CL-297939 | EMD-33512 | Zebeta®
Approved drug
bisoprolol is an approved drug (FDA (1992))
Compound class: Synthetic organic
Comment: Bisoprolol is a β-blocker, selective for β1-adrenoceptors in cardiac tissue. The S(-) enantiomer is believed to account for most of its β-blocking activity.
Marketed formulations may contain bisoprolol fumarate (PubChem CID 6917733).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 59.95
Molecular weight 325.23
XLogP 2.16
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(COc1ccc(cc1)COCCOC(C)C)CNC(C)C
Isomeric SMILES OC(COc1ccc(cc1)COCCOC(C)C)CNC(C)C
InChI InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3
InChI Key VHYCDWMUTMEGQY-UHFFFAOYSA-N
Bioactivity Comments
There appears to be no publicly available bioactivity data for this drug at its human molecular targets.
Ligand mentioned in the following text fields