esmolol   Click here for help

GtoPdb Ligand ID: 7178

Synonyms: Brevibloc® | SL-8052
Approved drug
esmolol is an approved drug (FDA (1986))
Compound class: Synthetic organic
Comment: Esmolol is a β-blocker.
Marketed formulations may contain esmolol hydrochloride (PubChem CID 104769).
Click here for help
IUPHAR Pharmacology Education Project (PEP) logo

View more information in the IUPHAR Pharmacology Education Project: esmolol

2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 67.79
Molecular weight 295.18
XLogP 1.68
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES COC(=O)CCc1ccc(cc1)OCC(CNC(C)C)O
Isomeric SMILES COC(=O)CCc1ccc(cc1)OCC(CNC(C)C)O
InChI InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
β1-adrenoceptor Primary target of this compound Hs Antagonist Antagonist 6.7 – 6.9 pKi - 1-2
pKi 6.7 – 6.9 [1-2]
Ligand mentioned in the following text fields