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).
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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 10
Topological polar surface area 67.79
Molecular weight 295.18
XLogP 1.68
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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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
InChI Key AQNDDEOPVVGCPG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1986))
IUPAC Name Click here for help
methyl 3-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)propanoate
International Nonproprietary Names Click here for help
INN number INN
5365 esmolol
Synonyms Click here for help
Brevibloc® | SL-8052
Database Links Click here for help
CAS Registry No. 81147-92-4
ChEMBL Ligand CHEMBL768
DrugBank Ligand DB00187
DrugCentral Ligand 1054
GtoPdb PubChem SID 178103753
PubChem CID 59768
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Wikipedia Esmolol