{(R)-1-[3-(Pyridin-2-yldisulfanyl)-propionylamino]-ethyl}-phosphonic acid mono-[2-(1H-indol-3-yl)-1-phosphono-ethyl] ester | 244160-80-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 英文名称: {(R)-1-[3-(Pyridin-2-yldisulfanyl)-propionylamino]-ethyl}-phosphonic acid mono-[2-(1H-indol-3-yl)-1-phosphono-ethyl] ester
• CAS: 244160-80-3
• 化学式: C₂₀H₂₅N₃O₇P₂S₂
• 分子量: 545.514
• InChiKey: UKAIWJDZKJOZBJ-QMRFKDRMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  34.0
• 可旋转键数：
  12.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  161.84
• 氢给体数：
  5.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  {(R)-1-[3-(Pyridin-2-yldisulfanyl)-propionylamino]-ethyl}-phosphonic acid mono-[2-(1H-indol-3-yl)-1-phosphono-ethyl] ester 在 phosphate buffer 、 1,4-二巯基-2,3-丁二醇 作用下， 生成 [(R)-1-(3-Mercapto-propionylamino)-ethyl]-phosphonic acid mono-[2-(1H-indol-3-yl)-1-phosphono-ethyl] ester
  参考文献：
  名称：

  改进的诱饵和转换策略，使用协同催化机制生成酯解抗体

  摘要：

  Esterolytic abzymes were generated via immunization with a haptenic diphosphonate mounted with two distinct traps actuated by the "bait and switch" and "transition-state mimic" concepts. One monoclonal antibody, 12F12, was characterized in detail, and showed significant rate enhancement and unique substrate specificity. Experimental data support that the antibody catalyzes the reactions with a concerted catalytic mechanism. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(99)00972-7
• 作为产物：
  描述：

  [1-Hydroxy-2-(1H-indol-3-yl)-ethyl]-phosphonic acid dibenzyl ester 在 palladium dihydroxide phosphate buffer 、 氢气 、 N,N'-二环己基碳二亚胺 作用下， 以 吡啶 、 甲醇 为溶剂， 生成 {(R)-1-[3-(Pyridin-2-yldisulfanyl)-propionylamino]-ethyl}-phosphonic acid mono-[2-(1H-indol-3-yl)-1-phosphono-ethyl] ester
  参考文献：
  名称：

  改进的诱饵和转换策略，使用协同催化机制生成酯解抗体

  摘要：

  Esterolytic abzymes were generated via immunization with a haptenic diphosphonate mounted with two distinct traps actuated by the "bait and switch" and "transition-state mimic" concepts. One monoclonal antibody, 12F12, was characterized in detail, and showed significant rate enhancement and unique substrate specificity. Experimental data support that the antibody catalyzes the reactions with a concerted catalytic mechanism. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(99)00972-7