tert-butyl N-[3-[3-(2-amino-2-oxoethyl)indol-1-yl]propyl]carbamate | 1024583-85-4

• 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: tert-butyl N-[3-[3-(2-amino-2-oxoethyl)indol-1-yl]propyl]carbamate
• CAS: 1024583-85-4
• 化学式: C₁₈H₂₅N₃O₃
• 分子量: 331.415
• InChiKey: HTWSTUSKTXEDDL-UHFFFAOYSA-N

物化性质

• 沸点：
  577.0±40.0 °C(Predicted)
• 密度：
  1.17±0.1 g/cm3(Predicted)
• 溶解度：
  甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  24
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  86.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  tert-butyl N-[3-[3-(2-amino-2-oxoethyl)indol-1-yl]propyl]carbamate 、 methyl 2'-naphthoylformate 在 potassium tert-butylate 作用下， 以 四氢呋喃 为溶剂， 生成 tert-butyl (3-(3-(4-(naphthalen-2-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)-1H-indol-1-yl)propyl)carbamate
  参考文献：
  名称：

  Aryl–indolyl maleimides as inhibitors of CaMKIIδ. Part 1: SAR of the aryl region

  摘要：

  A family of aryl-substituted maleimides was prepared and studied for their activity against calmodulin dependant kinase. Inhibitory activities against the enzyme ranged from 34 nM to > 20 mu M and were dependant upon both the nature of the aryl group and the hydrogen bond donating potential of the maleimide ring. Key interactions with the kinase ATP site and hinge region were found to be consistent with homology modeling predictions. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.02.059
• 作为产物：
  描述：

  在 氨 、 N,N'-羰基二咪唑 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 tert-butyl N-[3-[3-(2-amino-2-oxoethyl)indol-1-yl]propyl]carbamate
  参考文献：
  名称：

  Aryl–indolyl maleimides as inhibitors of CaMKIIδ. Part 1: SAR of the aryl region

  摘要：

  A family of aryl-substituted maleimides was prepared and studied for their activity against calmodulin dependant kinase. Inhibitory activities against the enzyme ranged from 34 nM to > 20 mu M and were dependant upon both the nature of the aryl group and the hydrogen bond donating potential of the maleimide ring. Key interactions with the kinase ATP site and hinge region were found to be consistent with homology modeling predictions. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.02.059

文献信息

• Aryl-indolyl maleimides as inhibitors of CaMKIIδ. Part 2: SAR of the amine tether
  作者：Daniel E. Levy、Dan-Xiong Wang、Qing Lu、Zheng Chen、John Perumattam、Yong-jin Xu、Jeffrey Higaki、Hanmin Dong、Albert Liclican、Maureen Laney、Babu Mavunkel、Sundeep Dugar

  DOI：10.1016/j.bmcl.2008.02.058

  日期：2008.4

  A family of aryl-substituted maleimides was prepared and studied for their activity against calmodulin-dependant kinase. Inhibitory activities against the enzyme ranged from 34 nM to > 20 mu M and were dependant upon both the nature of the aryl group and the tether joining the basic amine to the indolyl maleimide core. Key interactions with the kinase ATP site and hinge region, predicted by homology modeling, were confirmed. (C) 2008 Elsevier Ltd. All rights reserved.