N-(trans-3-(2-(((S)-2-amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)(propyl)amino)-ethyl)-cyclobutyl)-2-naphthamide | 1313759-85-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: N-(trans-3-(2-(((S)-2-amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)(propyl)amino)-ethyl)-cyclobutyl)-2-naphthamide
• CAS: 1313759-85-1
• 化学式: C₂₇H₃₄N₄OS
• 分子量: 462.659
• InChiKey: IHQPPKAEMPWTTE-TZYHBYERSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.05
• 重原子数：
  33.0
• 可旋转键数：
  8.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  71.25
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  在 三乙酰氧基硼氢化钠 、 戴斯-马丁氧化剂 、 溶剂黄146 作用下， 以 二氯甲烷 为溶剂， 反应 6.0h， 生成 N-(trans-3-(2-(((S)-2-amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)(propyl)amino)-ethyl)-cyclobutyl)-2-naphthamide 、 N-(cis-3-(2-(((S)-2-amino-4,5,6,7-tetrahydrobenzo-[d]thiazol-6-yl)(propyl)amino)ethyl)cyclobutyl)-2-naphthamide
  参考文献：
  名称：

  CJ-1639: A Potent and Highly Selective Dopamine D3 Receptor Full Agonist

  摘要：

  We have identified several ligands with high binding affinities to the dopamine D3 receptor and excellent selectivity over the D2 and D1 receptors. CJ-1639 (17) binds to the D3 receptor with a K(i) value of 0.50 nM and displays a selectivity of >5000 times over D2 and D1 receptors in binding assays using dopamine receptors expressed in the native rat brain tissues. CJ-1639 binds to human D3 receptor with a Ki value of 3.61 nM and displays over >1000-fold selectivity over human D1 and D2 receptors. CJ-1639 is active at 0.01 mg/kg at the dopamine D3 receptor in the rat and only starts to show a modest D2 activity at doses as high as 10 mg/kg. CJ-1639 is the most potent and selective D3 full agonist reported to date.

  DOI：

  10.1021/ml200100t

文献信息

• CJ-1639: A Potent and Highly Selective Dopamine D3 Receptor Full Agonist
  作者：Jianyong Chen、Gregory T. Collins、Beth Levant、James Woods、Jeffrey R. Deschamps、Shaomeng Wang

  DOI：10.1021/ml200100t

  日期：2011.8.11

  We have identified several ligands with high binding affinities to the dopamine D3 receptor and excellent selectivity over the D2 and D1 receptors. CJ-1639 (17) binds to the D3 receptor with a K(i) value of 0.50 nM and displays a selectivity of >5000 times over D2 and D1 receptors in binding assays using dopamine receptors expressed in the native rat brain tissues. CJ-1639 binds to human D3 receptor with a Ki value of 3.61 nM and displays over >1000-fold selectivity over human D1 and D2 receptors. CJ-1639 is active at 0.01 mg/kg at the dopamine D3 receptor in the rat and only starts to show a modest D2 activity at doses as high as 10 mg/kg. CJ-1639 is the most potent and selective D3 full agonist reported to date.