4-((4-((6-nitrobenzo[d]thiazol-2-yl)amino)piperidin-1-yl)methyl)benzoic acid | 939795-78-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 4-((4-((6-nitrobenzo[d]thiazol-2-yl)amino)piperidin-1-yl)methyl)benzoic acid
• CAS: 939795-78-5
• 化学式: C₂₀H₂₀N₄O₄S
• 分子量: 412.469
• InChiKey: JEJUFGLWMYZSMJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.98
• 重原子数：
  29.0
• 可旋转键数：
  6.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  108.6
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  4-((4-((6-nitrobenzo[d]thiazol-2-yl)amino)piperidin-1-yl)methyl)benzoic acid 在 tin(ll) chloride 作用下， 以 乙醇 为溶剂， 反应 2.0h， 生成 4-(4-{6-[(Thiophene-2-carboximidoyl)-amino]-benzothiazol-2-ylamino}-piperidin-1-ylmethyl)-benzoic acid
  参考文献：
  名称：

  Novel 2-aminobenzothiazoles as selective neuronal nitric oxide synthase inhibitors

  摘要：

  A series of substituted 2-aminobenzothiazole compounds have been synthesized and evaluated as nitric oxide synthase (NOS) inhibitors. Compound 14 shows activity in the nM range and is selective for the human neuronal NOS isoform. We have also evaluated the compounds against the rat NOS isoforms. For some of the compounds, there are significant differences in NOS inhibitory activities between the human and rat enzymes. For example, compound 10b has nM activity against the rat nNOS while low mu M activity against the human nNOS. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.02.011
• 作为产物：
  描述：

  (6-硝基苯并噻唑-2-基)-肼 在 氯化亚砜 作用下， 生成 4-((4-((6-nitrobenzo[d]thiazol-2-yl)amino)piperidin-1-yl)methyl)benzoic acid
  参考文献：
  名称：

  Novel 2-aminobenzothiazoles as selective neuronal nitric oxide synthase inhibitors

  摘要：

  A series of substituted 2-aminobenzothiazole compounds have been synthesized and evaluated as nitric oxide synthase (NOS) inhibitors. Compound 14 shows activity in the nM range and is selective for the human neuronal NOS isoform. We have also evaluated the compounds against the rat NOS isoforms. For some of the compounds, there are significant differences in NOS inhibitory activities between the human and rat enzymes. For example, compound 10b has nM activity against the rat nNOS while low mu M activity against the human nNOS. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.02.011