3-[1-(3-Dimethylamino-propyl)-1H-indol-3-yl]-4-(1-{2-[2-(2-hydroxy-ethoxy)-ethoxy]-ethyl}-1H-indol-3-yl)-pyrrole-2,5-dione | 208777-12-2

• 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: 3-[1-(3-Dimethylamino-propyl)-1H-indol-3-yl]-4-(1-{2-[2-(2-hydroxy-ethoxy)-ethoxy]-ethyl}-1H-indol-3-yl)-pyrrole-2,5-dione
• 英文别名: 3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]indol-3-yl]pyrrole-2,5-dione
• CAS: 208777-12-2
• 化学式: C₃₁H₃₆N₄O₅
• 分子量: 544.651
• InChiKey: YAEMHJPKGNLLLP-UHFFFAOYSA-N

物化性质

• 沸点：
  781.4±60.0 °C(predicted)
• 密度：
  1.27±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  40
• 可旋转键数：
  14
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  98
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3-[1-(3-Dimethylamino-propyl)-1H-indol-3-yl]-4-(1-{2-[2-(2-hydroxy-ethoxy)-ethoxy]-ethyl}-1H-indol-3-yl)-pyrrole-2,5-dione 在 4-二甲氨基吡啶 、 sodium hydride 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 生成
  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：

  1-Benzyl-3-[1-(3-dimethylamino-propyl)-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 氢氧化钾 、 ammonium acetate 、 对甲苯磺酸 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成 3-[1-(3-Dimethylamino-propyl)-1H-indol-3-yl]-4-(1-{2-[2-(2-hydroxy-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

文献信息

• Design of new inhibitors for cdc2 kinase based on a multiple pseudosubstrate structure
  作者：Shigeki Sasaki、Tomohiro Hashimoto、Norihiro Obana、Hideyo Yasuda、Yoshimasa Uehara、Minoru Maeda

  DOI：10.1016/s0960-894x(98)00163-2

  日期：1998.5

  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.