2-[5-(3,4-dimethoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-3-methylbutanoic acid

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 2-[5-(3,4-dimethoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
• 英文别名: 2-[5-[(3,4-Dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
• 化学式: C₁₇H₁₉NO₅S₂
• 分子量: 381.474
• InChiKey: YDVPRMBLLFDXSB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  25
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  134
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  在 盐酸 、 ammonium acetate 作用下， 以 水 、 甲苯 为溶剂， 反应 12.0h， 生成 2-[5-(3,4-dimethoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
  参考文献：
  名称：

  Optimization of rhodanine scaffold for the development of protein–protein interaction inhibitors

  摘要：

  Searching for novel protein-protein interactions inhibitors (PPIs) herein we describe the identification of a new series of rhodanine derivatives. The selection was performed by means virtual-screening, docking studies, Molecular Dynamic (MD) simulations and synthetic approaches. All the new obtained compounds were tested in order to evaluate their ability to inhibit the interaction between the HIV-1 integrase (IN) enzyme and the nuclear protein lens epithelium growth factor LEDGF/p75. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2015.04.072

文献信息

• Optimization of rhodanine scaffold for the development of protein–protein interaction inhibitors
  作者：Stefania Ferro、Laura De Luca、Fatima Ezzahra Agharbaoui、Frauke Christ、Zeger Debyser、Rosaria Gitto

  DOI：10.1016/j.bmc.2015.04.072

  日期：2015.7

  Searching for novel protein-protein interactions inhibitors (PPIs) herein we describe the identification of a new series of rhodanine derivatives. The selection was performed by means virtual-screening, docking studies, Molecular Dynamic (MD) simulations and synthetic approaches. All the new obtained compounds were tested in order to evaluate their ability to inhibit the interaction between the HIV-1 integrase (IN) enzyme and the nuclear protein lens epithelium growth factor LEDGF/p75. (C) 2015 Elsevier Ltd. All rights reserved.