3-[[1-(2-Methylsulfanylpyrimidin-4-yl)indol-4-yl]oxymethyl]thiolane 1,1-dioxide | 1438899-19-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 3-[[1-(2-Methylsulfanylpyrimidin-4-yl)indol-4-yl]oxymethyl]thiolane 1,1-dioxide
• 英文别名: 3-[[1-(2-methylsulfanylpyrimidin-4-yl)indol-4-yl]oxymethyl]thiolane 1,1-dioxide
• CAS: 1438899-19-4
• 化学式: C₁₈H₁₉N₃O₃S₂
• 分子量: 389.499
• InChiKey: VKOFKTWDNBGVJW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  26
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  108
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3-[[1-(2-Methylsulfanylpyrimidin-4-yl)indol-4-yl]oxymethyl]thiolane 1,1-dioxide 在 间氯过氧苯甲酸 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成
  参考文献：
  名称：

  Development of indole/indazole-aminopyrimidines as inhibitors of c-Jun N-terminal kinase (JNK): Optimization for JNK potency and physicochemical properties

  摘要：

  A novel series of indole/indazole-aminopyrimidines was designed and synthesized with an aim to achieve optimal potency and selectivity for the c-Jun kinase family or JNKs. Structure guided design was used to optimize the series resulting in a significant potency improvement. The best compound (17) has IC50 of 3 nM for JNK1 and 20 nM for JNK2, with greater than 40-fold selectivity against other kinases with good physicochemical and pharmacokinetic properties. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.04.029
• 作为产物：
  描述：

  4-甲氧基吲哚 在 三溴化硼 、 sodium hydride 、 potassium carbonate 作用下， 以 N-甲基吡咯烷酮 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 3-[[1-(2-Methylsulfanylpyrimidin-4-yl)indol-4-yl]oxymethyl]thiolane 1,1-dioxide
  参考文献：
  名称：

  Development of indole/indazole-aminopyrimidines as inhibitors of c-Jun N-terminal kinase (JNK): Optimization for JNK potency and physicochemical properties

  摘要：

  A novel series of indole/indazole-aminopyrimidines was designed and synthesized with an aim to achieve optimal potency and selectivity for the c-Jun kinase family or JNKs. Structure guided design was used to optimize the series resulting in a significant potency improvement. The best compound (17) has IC50 of 3 nM for JNK1 and 20 nM for JNK2, with greater than 40-fold selectivity against other kinases with good physicochemical and pharmacokinetic properties. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.04.029