3-{2-[2-(2-{2-[2-Formyl-2'-(isoxazol-5-ylsulfamoyl)-biphenyl-4-yloxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-N-(4-{2-[2-(2-methyl-[1,3]dioxolan-2-ylmethyl)-[1,3]dioxolan-2-yl]-ethyl}-phenyl)-propionamide | 929087-92-3

• 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: 3-{2-[2-(2-{2-[2-Formyl-2'-(isoxazol-5-ylsulfamoyl)-biphenyl-4-yloxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-N-(4-{2-[2-(2-methyl-[1,3]dioxolan-2-ylmethyl)-[1,3]dioxolan-2-yl]-ethyl}-phenyl)-propionamide
• CAS: 929087-92-3
• 化学式: C₄₃H₅₃N₃O₁₄S
• 分子量: 867.972
• InChiKey: OLIOVQIMVPUUEW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.26
• 重原子数：
  61.0
• 可旋转键数：
  27.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  201.44
• 氢给体数：
  2.0
• 氢受体数：
  15.0

反应信息

• 作为反应物：
  描述：

  3-{2-[2-(2-{2-[2-Formyl-2'-(isoxazol-5-ylsulfamoyl)-biphenyl-4-yloxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-N-(4-{2-[2-(2-methyl-[1,3]dioxolan-2-ylmethyl)-[1,3]dioxolan-2-yl]-ethyl}-phenyl)-propionamide 在 NaH(OAc)3 、 对甲苯磺酸 、 N,N-二异丙基乙胺 、 丙酮 作用下， 以 二氯甲烷 为溶剂， 生成 N-[4-(2-{2-[2-(2-{2-[4-(3,5-Dioxo-hexyl)-phenylcarbamoyl]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-ethoxy)-2'-(isoxazol-5-ylsulfamoyl)-biphenyl-2-ylmethyl]-3,3,N-trimethyl-butyramide
  参考文献：
  名称：

  Chemically programmed antibodies: Endothelin receptor targeting CovX-Bodies™

  摘要：

  Aryl sulfonamide-based endothelin antagonists were synthesized and covalently linked to the reactive lysine of the m38C2 antibody to create a series of CovX-Bodies. These chemically programmed antibodies behaved as potent endothelin receptor antagonists in vitro and had antitumor efficacy in a prostate cancer xenograft model which, on a molar basis, far exceeded the activity of the parent small molecule. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.10.009
• 作为产物：
  描述：

  5-羟基-2-碘苯甲醛 在 盐酸 、 四(三苯基膦)钯 、 偶氮二甲酸二异丙酯 、 sodium carbonate 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三苯基膦 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 、 水 、 甲苯 为溶剂， 生成 3-{2-[2-(2-{2-[2-Formyl-2'-(isoxazol-5-ylsulfamoyl)-biphenyl-4-yloxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-N-(4-{2-[2-(2-methyl-[1,3]dioxolan-2-ylmethyl)-[1,3]dioxolan-2-yl]-ethyl}-phenyl)-propionamide
  参考文献：
  名称：

  Chemically programmed antibodies: Endothelin receptor targeting CovX-Bodies™

  摘要：

  Aryl sulfonamide-based endothelin antagonists were synthesized and covalently linked to the reactive lysine of the m38C2 antibody to create a series of CovX-Bodies. These chemically programmed antibodies behaved as potent endothelin receptor antagonists in vitro and had antitumor efficacy in a prostate cancer xenograft model which, on a molar basis, far exceeded the activity of the parent small molecule. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.10.009