[4-({(4-{tert-Butoxycarbonyl-[3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propyl]-amino}-butyl)-[3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propyl]-carbamoyloxy}-methyl)-phenoxy]-acetic acid | 213008-46-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [4-({(4-{tert-Butoxycarbonyl-[3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propyl]-amino}-butyl)-[3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propyl]-carbamoyloxy}-methyl)-phenoxy]-acetic acid
• CAS: 213008-46-9
• 化学式: C₄₁H₄₆N₄O₁₁
• 分子量: 770.836
• InChiKey: MDXNZUZNZJEGBV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.48
• 重原子数：
  56.0
• 可旋转键数：
  18.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  180.37
• 氢给体数：
  1.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  3,4-二羟基苯基丙酸 、 [4-({(4-{tert-Butoxycarbonyl-[3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propyl]-amino}-butyl)-[3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propyl]-carbamoyloxy}-methyl)-phenoxy]-acetic acid 生成 地骨皮甲素
  参考文献：
  名称：

  Optimising inhibitors of Trypanothione reductase using solid-phase chemistry

  摘要：

  A series of inhibitors of the enzyme trypanothione reductase has been identified using directed solid-phase chemistry. The compounds were based on a series of polyamine scaffolds and used the natural product kukoamine A as the lead structure. A compound with a K-i of 76 nM was identified, although somewhat surprisingly the compound appeared to be noncompetitive in nature. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00471-6
• 作为产物：
  描述：

  1,12-diphthalimido-4,9-diazadodecane 在 4-二甲氨基吡啶 、 四(三苯基膦)钯 、 硫代水杨酸 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 [4-({(4-{tert-Butoxycarbonyl-[3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propyl]-amino}-butyl)-[3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propyl]-carbamoyloxy}-methyl)-phenoxy]-acetic acid
  参考文献：
  名称：

  Optimising inhibitors of Trypanothione reductase using solid-phase chemistry

  摘要：

  A series of inhibitors of the enzyme trypanothione reductase has been identified using directed solid-phase chemistry. The compounds were based on a series of polyamine scaffolds and used the natural product kukoamine A as the lead structure. A compound with a K-i of 76 nM was identified, although somewhat surprisingly the compound appeared to be noncompetitive in nature. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00471-6

文献信息

• The synthesis of symmetrical spermine conjugates using solid-phase chemistry
  作者：Patrick Page、Sarah Burrage、Lorraine Baldock、Mark Bradley

  DOI：10.1016/s0960-894x(98)00303-5

  日期：1998.7

  The utility of spermine, selectively functionalised and immobilised on a solid support by means of the Wang "oxycarbonyl" linker is demonstrated by the solid-phase synthesis of a number of spermine conjugates including the natural product and potent antihypertensive agent kukoamine. The synthesis opens up the area of solid-phase spermine chemistry and library generation based on the symmetrical spermine scaffold. (C) 1998 Elsevier Science Ltd. All rights reserved.