trans-N-(4-2-(((S)-2-amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)(propyl)amino)ethylcyclohexyl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: trans-N-(4-2-(((S)-2-amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)(propyl)amino)ethylcyclohexyl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
• 英文别名: N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
• 化学式: C₂₈H₃₈N₆O₂S
• 分子量: 522.715
• InChiKey: SHUPLKKPJACSQI-HXJXPZHGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  37
• 可旋转键数：
  9
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  138
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  普拉克索 在 三乙酰氧基硼氢化钠 、 1-羟基苯并三唑 、 溶剂黄146 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 12.0h， 生成 trans-N-(4-2-(((S)-2-amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)(propyl)amino)ethylcyclohexyl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
  参考文献：
  名称：

  High-affinity and selective dopamine D3 receptor full agonists

  摘要：

  We have designed, synthesized and evaluated a series of new compounds with the goal to identify potent and selective D-3 ligands. The two most potent and selective new D-3 ligands are compounds 38 and 52, which bind to the D-3 receptors with a K-i value of <1 nM and display a selectivity of 450-494 times over the D-2 receptors and >10,000 times over the D-1 receptors. Both 38 and 52 are full agonists with high potency at the D-3 receptor in a D-3 functional assay. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.07.003

文献信息

• High-affinity and selective dopamine D3 receptor full agonists
  作者：Jianyong Chen、Beth Levant、Shaomeng Wang

  DOI：10.1016/j.bmcl.2012.07.003

  日期：2012.9

  We have designed, synthesized and evaluated a series of new compounds with the goal to identify potent and selective D-3 ligands. The two most potent and selective new D-3 ligands are compounds 38 and 52, which bind to the D-3 receptors with a K-i value of <1 nM and display a selectivity of 450-494 times over the D-2 receptors and >10,000 times over the D-1 receptors. Both 38 and 52 are full agonists with high potency at the D-3 receptor in a D-3 functional assay. (C) 2012 Elsevier Ltd. All rights reserved.