[4-({[4-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-butyl]-[3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propyl]-carbamoyloxy}-methyl)-phenoxy]-acetic acid | 313983-98-1

• 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-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-butyl]-[3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propyl]-carbamoyloxy}-methyl)-phenoxy]-acetic acid
• CAS: 313983-98-1
• 化学式: C₃₃H₃₁N₃O₉
• 分子量: 613.624
• InChiKey: BAYIQIATSGWUHK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.85
• 重原子数：
  45.0
• 可旋转键数：
  14.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  150.83
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  3,4-二羟基苯基丙酸 、 [4-({[4-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-butyl]-[3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propyl]-carbamoyloxy}-methyl)-phenoxy]-acetic acid 生成 N1,N10-bis(dihydrocaffeoyl)spermidine
  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：

  4-formylphenoxyallylacetate 在 吡啶 、 4-二甲氨基吡啶 、 四(三苯基膦)钯 、 sodium cyanoborohydride 、 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-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-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