Ethyl 3-(2-methyl-1,3-benzothiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoate | 783304-86-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: Ethyl 3-(2-methyl-1,3-benzothiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoate
• CAS: 783304-86-9
• 化学式: C₂₈H₃₂N₄O₂S₂
• 分子量: 520.72
• InChiKey: OYHFRZPUWPGOJN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  36
• 可旋转键数：
  11
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  134
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  Ethyl 3-(2-methyl-1,3-benzothiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoate 在 lithium hydroxide 作用下， 以 四氢呋喃 为溶剂， 生成 3-(2-methyl-1,3-benzothiazol-5-yl)-4-{2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-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：

  5-酮基已腈 在 palladium on activated charcoal 吡啶 、 硫化氢 、 氢气 、 三乙胺 、 L-脯氨酸 作用下， 以 1,4-二氧六环 、 乙醇 为溶剂， 生成 Ethyl 3-(2-methyl-1,3-benzothiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-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