Structure-activity relationships in 1,4-benzodioxan-related compounds. Investigation on the role of the dehydrodioxane ring on alpha 1-adrenoreceptor blocking activity

J Med Chem. 1988 Dec;31(12):2300-4. doi: 10.1021/jm00120a009.

Abstract

Several analogues of 2-[[[2-(2,6-dimethoxyphenoxy)ethyl]amino]methyl]-1,4-benzodioxa n (WB 4101, 1) were prepared and evaluated for their blocking activity on alpha 1- and alpha 2-adrenoreceptors in the isolated rat vas deferens. The results were compared with those obtained for 1 and benoxathian (2). It was shown that the two oxygens at positions 1 and 4 may have a different role in receptor binding. It seems that the oxygen at position 4 as such does not contribute to the binding while it is important in stabilizing an optimal conformation for drug-receptor interaction mechanism. On the other hand, the oxygen at position 1 might interact with a receptor polar pocket of reduced size by way of a donor-acceptor dipolar interaction. Furthermore, it was shown that replacement of the dehydrodioxane ring of 1 by a phenyl or a pyrrole nucleus causes a significant decrease in activity.

Publication types

  • Comparative Study
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Adrenergic alpha-Antagonists / chemical synthesis*
  • Adrenergic alpha-Antagonists / pharmacology
  • Animals
  • Binding Sites
  • Chemical Phenomena
  • Chemistry
  • Clonidine / pharmacology
  • Dioxanes / chemical synthesis*
  • Dioxanes / pharmacology
  • Dioxins / chemical synthesis*
  • Male
  • Muscle Contraction / drug effects
  • Norepinephrine / pharmacology
  • Oxathiins / pharmacology
  • Oxygen
  • Rats
  • Structure-Activity Relationship
  • Sulfur
  • Vas Deferens / drug effects

Substances

  • Adrenergic alpha-Antagonists
  • Dioxanes
  • Dioxins
  • Oxathiins
  • Sulfur
  • benoxathian
  • (2-(2',6'-dimethoxy)phenoxyethylamino)methylbenzo-1,4-dioxane
  • Clonidine
  • Oxygen
  • Norepinephrine