1-Benzyl-3-(1H-indol-3-yl)-4-[1-(2-{2-[2-(tetrahydro-pyran-2-yloxy)-ethoxy]-ethoxy}-ethyl)-1H-indol-3-yl]-pyrrole-2,5-dione | 208777-04-2

• 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: 1-Benzyl-3-(1H-indol-3-yl)-4-[1-(2-{2-[2-(tetrahydro-pyran-2-yloxy)-ethoxy]-ethoxy}-ethyl)-1H-indol-3-yl]-pyrrole-2,5-dione
• CAS: 208777-04-2
• 化学式: C₃₈H₃₉N₃O₆
• 分子量: 633.744
• InChiKey: VLXKEQJVSWPWNT-UHFFFAOYSA-N

物化性质

• 沸点：
  847.925±65.00 °C(Press: 760.00 Torr)(predicted)
• 密度：
  1.293±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.18
• 重原子数：
  47.0
• 可旋转键数：
  14.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  95.02
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  1-Benzyl-3-(1H-indol-3-yl)-4-[1-(2-{2-[2-(tetrahydro-pyran-2-yloxy)-ethoxy]-ethoxy}-ethyl)-1H-indol-3-yl]-pyrrole-2,5-dione 在 4-二甲氨基吡啶 、 氢氧化钾 、 ammonium acetate 、 对甲苯磺酸 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 为溶剂， 生成 Toluene-4-sulfonic acid 2-[2-(2-{3-[4-(1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-indol-1-yl}-ethoxy)-ethoxy]-ethyl ester
  参考文献：
  名称：

  Design of new inhibitors for cdc2 kinase based on a multiple pseudosubstrate structure

  摘要：

  New inhibitors have been designed for cdc2 kinase based on a multiple pseudosubstrate structure. The new inhibitors have three different structural components: 3,4-bis(indol-3-yl)maleimide, Ac-Cys-(Ser)-Pro-Lys-Lys-NHMe, and ethyloxy group between the two components. Inhibitory activities toward cdc2 and other protein kinases were investigated, and the compound (21) with Ac-Cys-Pro-Lys-Lys-NHMe connected with the triethylene glycol spacer exhibited the most potent inhibition with relatively high selectivity. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00163-2
• 作为产物：
  描述：

  2-(2'-(2''-Chloroethoxy)ethoxy)ethyl-2-tetrahydro-2H-pyran 、 2,3-双(1H-吲哚-3-基)-N-苄基马来酰亚胺 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以62%的产率得到1-Benzyl-3-(1H-indol-3-yl)-4-[1-(2-{2-[2-(tetrahydro-pyran-2-yloxy)-ethoxy]-ethoxy}-ethyl)-1H-indol-3-yl]-pyrrole-2,5-dione
  参考文献：
  名称：

  Design of new inhibitors for cdc2 kinase based on a multiple pseudosubstrate structure

  摘要：

  New inhibitors have been designed for cdc2 kinase based on a multiple pseudosubstrate structure. The new inhibitors have three different structural components: 3,4-bis(indol-3-yl)maleimide, Ac-Cys-(Ser)-Pro-Lys-Lys-NHMe, and ethyloxy group between the two components. Inhibitory activities toward cdc2 and other protein kinases were investigated, and the compound (21) with Ac-Cys-Pro-Lys-Lys-NHMe connected with the triethylene glycol spacer exhibited the most potent inhibition with relatively high selectivity. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00163-2