nebivolol   Click here for help

GtoPdb Ligand ID: 7246

Synonyms: Bystolic® | R-65824 | Ro-67555
Approved drug
nebivolol is an approved drug (FDA (2007))
Compound class: Synthetic organic
Comment: Nebivolol is a β-blocker, selective for β1-adrenoceptors.
Marketed formulations may contain nebivolol hydrochloride (PubChem CID ).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 70.95
Molecular weight 405.18
XLogP 2.74
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(C1CCc2c(O1)ccc(c2)F)CNCC(C1CCc2c(O1)ccc(c2)F)O
Isomeric SMILES OC(C1CCc2c(O1)ccc(c2)F)CNCC(C1CCc2c(O1)ccc(c2)F)O
InChI InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2
InChI Key KOHIRBRYDXPAMZ-UHFFFAOYSA-N
References
1. Frazier EP, Michel-Reher MB, van Loenen P, Sand C, Schneider T, Peters SL, Michel MC. (2011)
Lack of evidence that nebivolol is a β₃-adrenoceptor agonist.
Eur J Pharmacol, 654 (1): 86-91. [PMID:21172342]
2. Pauwels PJ, Gommeren W, Van Lommen G, Janssen PA, Leysen JE. (1988)
The receptor binding profile of the new antihypertensive agent nebivolol and its stereoisomers compared with various beta-adrenergic blockers.
Mol Pharmacol, 34 (6): 843-51. [PMID:2462161]