N-(3-{2-[2-(3-Amino-propoxy)-ethoxy]-ethoxy}-propyl)-N',N''-bis-(4-methoxy-benzyl)-[1,3,5]triazine-2,4,6-triamine | 875283-95-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 英文名称: N-(3-{2-[2-(3-Amino-propoxy)-ethoxy]-ethoxy}-propyl)-N',N''-bis-(4-methoxy-benzyl)-[1,3,5]triazine-2,4,6-triamine
• CAS: 875283-95-7
• 化学式: C₂₉H₄₃N₇O₅
• 分子量: 569.704
• InChiKey: FATDLKOULDJKBA-UHFFFAOYSA-N

物化性质

• 沸点：
  742.0±70.0 °C(Predicted)
• 密度：
  1.216±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.31
• 重原子数：
  41.0
• 可旋转键数：
  22.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  146.93
• 氢给体数：
  4.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  N-(3-{2-[2-(3-Amino-propoxy)-ethoxy]-ethoxy}-propyl)-N',N''-bis-(4-methoxy-benzyl)-[1,3,5]triazine-2,4,6-triamine 、 氯乙酰氯 在 吡啶 作用下， 反应 0.5h， 生成 N-{3-[2-(2-{3-[4,6-Bis-(4-methoxy-benzylamino)-[1,3,5]triazin-2-ylamino]-propoxy}-ethoxy)-ethoxy]-propyl}-2-chloro-acetamide
  参考文献：
  名称：

  Identification of 12Cysβ on tubulin as the binding site of tubulyzine

  摘要：

  We have Undertaken quantitative binding site studies in order to identify the binding site of the known microtubule destabilizing agents, the tubulyzines, in the tubulin dimer. Two different approaches were employed that utilized the tubulyzines and their derivatives. The first approach was based on a chemical affinity labeling method using tubulyzine affinity derivatives, and the second approach employed the mass spectrometric measurement of the differential reactivity of cysteines using the tubulyzines and monobromobimane. Based oil overlapping data from these two approaches, we propose that the tubulyzines bind at the guanosine-5'-triphosphate binding site of beta-tubulin. Interestingly, we also show that the tubulyzines' binding to tubulin induces a conformational Change in tubulin that prevents further interaction of the 239Cys beta with other reagents. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2005.09.069
• 作为产物：
  描述：

  4-甲氧基苄胺 在 sodium hydroxide 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 丙酮 为溶剂， 反应 18.0h， 生成 N-(3-{2-[2-(3-Amino-propoxy)-ethoxy]-ethoxy}-propyl)-N',N''-bis-(4-methoxy-benzyl)-[1,3,5]triazine-2,4,6-triamine
  参考文献：
  名称：

  Identification of 12Cysβ on tubulin as the binding site of tubulyzine

  摘要：

  We have Undertaken quantitative binding site studies in order to identify the binding site of the known microtubule destabilizing agents, the tubulyzines, in the tubulin dimer. Two different approaches were employed that utilized the tubulyzines and their derivatives. The first approach was based on a chemical affinity labeling method using tubulyzine affinity derivatives, and the second approach employed the mass spectrometric measurement of the differential reactivity of cysteines using the tubulyzines and monobromobimane. Based oil overlapping data from these two approaches, we propose that the tubulyzines bind at the guanosine-5'-triphosphate binding site of beta-tubulin. Interestingly, we also show that the tubulyzines' binding to tubulin induces a conformational Change in tubulin that prevents further interaction of the 239Cys beta with other reagents. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2005.09.069