| 1159301-73-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• CAS: 1159301-73-1
• 化学式: C₁₇H₁₆ClN₃OS
• 分子量: 345.853
• InChiKey: HOBDYNPDJPCNFW-UHFFFAOYSA-N

物化性质

• 密度：
  1.361±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.21
• 重原子数：
  23.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  45.23
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  N-methyl-N-[2-[(4-methoxybenzyl)thio]ethyl]-1,2-ethanediamine 、 在 potassium carbonate 、 potassium iodide 作用下， 以 乙腈 为溶剂， 反应 14.0h， 以68%的产率得到
  参考文献：
  名称：

  Synthesis and β-amyloid binding properties of rhenium 2-phenylbenzothiazoles

  摘要：

  As a first step toward the development of (99m)Tc PiB analogs, we have synthesized six neutral Re 2-phenylbenzothiazoles via pendant or integrated approach. These Re compounds bind to A beta(1-40) fibrils with fairly good affinities (K(i) = 10.0-88.6 nM) and have moderate lipophilicities (logP(C18) = 1.21-3.26). The Re compounds prepared via the integrated approach are smaller in size, and therefore their corresponding 99mTc analogs would have a greater chance of crossing the blood-brain barrier well. For potential clinical applications, further optimization on the structure-activity relationship to obtain Re 2-phenylbenzothiazoles with higher binding affinities (< 10 nM) might be needed. The integrated approach reported here to obtain neutral, compact and lipophilic Re 2-phenylbenzothiazoles could to be applied to other high affinity pharmacophores as well as to generate (99m)Tc analogs that could hold promise for extending the use of Ab imaging in living human brain to many more clinical settings because they could be used with SPECT. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.096
• 作为产物：
  描述：

  2-(4-(dimethylamino)phenyl)benzo[d]thiazol-6-amine 、 氯乙酰氯 在 potassium carbonate 作用下， 以 四氢呋喃 为溶剂， 反应 14.0h， 以92%的产率得到
  参考文献：
  名称：

  Synthesis and β-amyloid binding properties of rhenium 2-phenylbenzothiazoles

  摘要：

  As a first step toward the development of (99m)Tc PiB analogs, we have synthesized six neutral Re 2-phenylbenzothiazoles via pendant or integrated approach. These Re compounds bind to A beta(1-40) fibrils with fairly good affinities (K(i) = 10.0-88.6 nM) and have moderate lipophilicities (logP(C18) = 1.21-3.26). The Re compounds prepared via the integrated approach are smaller in size, and therefore their corresponding 99mTc analogs would have a greater chance of crossing the blood-brain barrier well. For potential clinical applications, further optimization on the structure-activity relationship to obtain Re 2-phenylbenzothiazoles with higher binding affinities (< 10 nM) might be needed. The integrated approach reported here to obtain neutral, compact and lipophilic Re 2-phenylbenzothiazoles could to be applied to other high affinity pharmacophores as well as to generate (99m)Tc analogs that could hold promise for extending the use of Ab imaging in living human brain to many more clinical settings because they could be used with SPECT. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.096