ethyl (3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[4-[(4-morpholin-4-ylpyridin-2-yl)amino]butyl]-1,3-thiazol-4-yl]butanoate | 755753-59-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 英文名称: ethyl (3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[4-[(4-morpholin-4-ylpyridin-2-yl)amino]butyl]-1,3-thiazol-4-yl]butanoate
• CAS: 755753-59-4
• 化学式: C₂₉H₃₆N₄O₅S
• 分子量: 552.695
• InChiKey: SILIQJVYYKRNJM-QFIPXVFZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  39
• 可旋转键数：
  14
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  123
• 氢给体数：
  1
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  ethyl (3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[4-[(4-morpholin-4-ylpyridin-2-yl)amino]butyl]-1,3-thiazol-4-yl]butanoate 在 lithium hydroxide 作用下， 生成 (3S)-3-(1,3-benzodioxol-5-yl)-4-(2-{4-[(4-morpholin-4-ylpyridin-2-yl)amino]butyl}-1,3-thiazol-4-yl)butanoic acid
  参考文献：
  名称：

  Synthesis of 2,5-thiazole butanoic acids as potent and selective αvβ3 integrin receptor antagonists with improved oral pharmacokinetic properties

  摘要：

  We describe a series of 2,5 thiazole containing compounds, which are potent antagonists of the integrin alpha(V)beta(3) and show selectivity relative to the other integrins, such as alpha(IIB)beta(3) and alpha(V)beta(6). These analogs were demonstrated to have high bioavailability relative to other relative heterocyclic analogs. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.11.017
• 作为产物：
  描述：

  3-<3,4-Methylendioxy-phenyl>-glutarsaeure-anhydrid 在 盐酸 、 N-甲基吲哚酮 、 phosphate buffer 、 四丙基高钌酸铵 、 草酰氯 、 Chirazyme L-2 、 四丁基氟化铵 、 三乙酰氧基硼氢化钠 作用下， 以 四氢呋喃 、 乙醚 、 二氯甲烷 为溶剂， 反应 140.0h， 生成 ethyl (3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[4-[(4-morpholin-4-ylpyridin-2-yl)amino]butyl]-1,3-thiazol-4-yl]butanoate
  参考文献：
  名称：

  Synthesis of 2,5-thiazole butanoic acids as potent and selective αvβ3 integrin receptor antagonists with improved oral pharmacokinetic properties

  摘要：

  We describe a series of 2,5 thiazole containing compounds, which are potent antagonists of the integrin alpha(V)beta(3) and show selectivity relative to the other integrins, such as alpha(IIB)beta(3) and alpha(V)beta(6). These analogs were demonstrated to have high bioavailability relative to other relative heterocyclic analogs. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.11.017

文献信息

• Synthesis of 2,5-thiazole butanoic acids as potent and selective αvβ3 integrin receptor antagonists with improved oral pharmacokinetic properties
  作者：John A. Wendt、Hongwei Wu、Heather G. Stenmark、Mark L. Boys、Victoria L. Downs、Thomas D. Penning、Barbara B. Chen、Yaping Wang、Tiffany Duffin、Mary Beth Finn、Jeffery L. Keene、V. Wayne Engleman、Sandra K. Freeman、Melanie L. Hanneke、Kristen E. Shannon、Maureen A. Nickols、Christina N. Steininger、Marissa Westlin、Jon A. Klover、William Westlin、G. Allen Nickols、Mark A. Russell

  DOI：10.1016/j.bmcl.2005.11.017

  日期：2006.2

  We describe a series of 2,5 thiazole containing compounds, which are potent antagonists of the integrin alpha(V)beta(3) and show selectivity relative to the other integrins, such as alpha(IIB)beta(3) and alpha(V)beta(6). These analogs were demonstrated to have high bioavailability relative to other relative heterocyclic analogs. (c) 2005 Elsevier Ltd. All rights reserved.