Synthesis of tricyclic 1,3-oxazin-4-ones and kinetic analysis of cholesterol esterase and acetylcholinesterase inhibition

J Med Chem. 2005 Dec 29;48(26):8270-88. doi: 10.1021/jm0508639.

Abstract

A series of thieno[1,3]oxazin-4-ones and thieno[1,3]thiazin-4-ones were synthesized and investigated as inhibitors of the alpha/beta hydrolases cholesterol esterase (CEase) and acetylcholinesterase (AChE). The introduction of a cycloaliphatic five- or six-membered ring fused at the thiophene was favorable for CEase inhibition. Such compounds were analyzed as true alternate substrate inhibitors. 6,7-Dihydro-2-(dimethylamino)-4H,5H-cyclopenta[4,5]thieno[2,3-d][1,3]oxazin-4-one (33) exhibited a K(i) value of 630 nM and excelled in its low susceptibility to CEase-catalyzed degradation. Compound 33 and its analogues did not inhibit AChE. The introduction of a tetrahydropyrido ring with bulky hydrophobic substituents at the basic nitrogen provided inhibitors of AChE which were completely inactive toward CEase. 7-Benzyl-5,6,7,8-tetrahydro-2-(N-3,4-dimethoxybenzyl-N-methylamino)-4H-pyrido[4',3':4,5]thieno[2,3-d][1,3]oxazin-4-one (21) had the IC(50) value of 330 nM for AChE inhibition. A residual enzymatic activity at an infinite inhibitor concentration and thus a catalytically active ternary enzyme-substrate-inhibitor complex was concluded. To specify kinetic parameters of inhibition, a new method was derived to characterize selected thieno[1,3]oxazin-4-ones as hyperbolic mixed-type inhibitors of AChE.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Acetylcholinesterase / metabolism
  • Animals
  • Cattle
  • Cholinesterase Inhibitors / chemical synthesis*
  • Cholinesterase Inhibitors / pharmacology
  • Electrophorus
  • Enzyme Inhibitors / chemical synthesis
  • Enzyme Inhibitors / pharmacology
  • Heterocyclic Compounds, 3-Ring / chemical synthesis*
  • Heterocyclic Compounds, 3-Ring / pharmacology
  • Kinetics
  • Oxazines / chemical synthesis*
  • Oxazines / pharmacology
  • Sterol Esterase / antagonists & inhibitors*
  • Structure-Activity Relationship

Substances

  • Cholinesterase Inhibitors
  • Enzyme Inhibitors
  • Heterocyclic Compounds, 3-Ring
  • Oxazines
  • Sterol Esterase
  • Acetylcholinesterase