| 1146684-92-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• CAS: 1146684-92-5
• 化学式: C₄₆H₄₀N₆O₁₀S₂
• 分子量: 900.99
• InChiKey: KBIXLRNBVAFXAN-GSIJVAPXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.62
• 重原子数：
  64.0
• 可旋转键数：
  14.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  200.92
• 氢给体数：
  4.0
• 氢受体数：
  14.0

反应信息

• 作为产物：
  描述：

  (Z)-N,N'-(1,3-phenylene)bis(2-((Z)-4-oxo-2-(phenylimino)thiazolidin-3-yl)acetamide) 、 丁香醛 在 哌啶 作用下， 以 乙醇 、 氯仿 、 N,N-二甲基甲酰胺 为溶剂， 反应 20.0h， 以4.5 mg的产率得到
  参考文献：
  名称：

  Tethered thiazolidinone dimers as inhibitors of the bacterial type III secretion system

  摘要：

  Disruption of protein-protein interactions by small molecules is achievable but presents significant hurdles for effective compound design. In earlier work we identified a series of thiazolidinone inhibitors of the bacterial type III secretion system (T3SS) and demonstrated that this scaffold had the potential to be expanded into molecules with broad-spectrum anti-Gram negative activity. We now report on one series of thiazolidinone analogs in which the heterocycle is presented as a dimer at the termini of a series of linkers. Many of these dimers inhibited the T3SS-dependent secretion of a virulence protein at concentrations lower than that of the original monomeric compound identified in our screen. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.01.047

文献信息

• Tethered thiazolidinone dimers as inhibitors of the bacterial type III secretion system
  作者：Toni Kline、Kathleen C. Barry、Stona R. Jackson、Heather B. Felise、Hai V. Nguyen、Samuel I. Miller

  DOI：10.1016/j.bmcl.2009.01.047

  日期：2009.3

  Disruption of protein-protein interactions by small molecules is achievable but presents significant hurdles for effective compound design. In earlier work we identified a series of thiazolidinone inhibitors of the bacterial type III secretion system (T3SS) and demonstrated that this scaffold had the potential to be expanded into molecules with broad-spectrum anti-Gram negative activity. We now report on one series of thiazolidinone analogs in which the heterocycle is presented as a dimer at the termini of a series of linkers. Many of these dimers inhibited the T3SS-dependent secretion of a virulence protein at concentrations lower than that of the original monomeric compound identified in our screen. (C) 2009 Elsevier Ltd. All rights reserved.