acebutolol   Click here for help

GtoPdb Ligand ID: 7107

Synonyms: IL-17803A | Sectral®
Approved drug
acebutolol is an approved drug (FDA (1984))
Compound class: Synthetic organic
Comment: Acebutolol is a β-blocker.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 91.15
Molecular weight 336.2
XLogP 2.02
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCC(=Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O)O
Isomeric SMILES CCCC(=Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O)O
InChI InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
InChI Key GOEMGAFJFRBGGG-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
β1-adrenoceptor Primary target of this compound Hs Antagonist Antagonist 6.4 pKi - 1
pKi 6.4 (Ki 4.22x10-7 M) [1]