3-[4-[2-[2-[2-[2-[3-[4-(3,5-dioxohexyl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-N-methyl-N-[[5-(1,3-oxazol-2-yl)-2-[2-(1,2-oxazol-5-ylsulfamoyl)phenyl]phenyl]methyl]propanamide | 929088-03-9

• 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: 3-[4-[2-[2-[2-[2-[3-[4-(3,5-dioxohexyl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-N-methyl-N-[[5-(1,3-oxazol-2-yl)-2-[2-(1,2-oxazol-5-ylsulfamoyl)phenyl]phenyl]methyl]propanamide
• CAS: 929088-03-9
• 化学式: C₅₂H₅₉N₅O₁₃S
• 分子量: 994.132
• InChiKey: YGFGPUBPCDIYGI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  71
• 可旋转键数：
  32
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  236
• 氢给体数：
  2
• 氢受体数：
  16

反应信息

• 作为产物：
  描述：

  对羟基苯丙酸乙酯 在 lithium hydroxide 、 水 、 焦磷酸硫胺素 、 对甲苯磺酸 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三氟乙酸 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 、 丙酮 为溶剂， 生成 3-[4-[2-[2-[2-[2-[3-[4-(3,5-dioxohexyl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-N-methyl-N-[[5-(1,3-oxazol-2-yl)-2-[2-(1,2-oxazol-5-ylsulfamoyl)phenyl]phenyl]methyl]propanamide
  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

文献信息

• Chemically programmed antibodies: Endothelin receptor targeting CovX-Bodies™
  作者：Venkata R. Doppalapudi、Nancy Tryder、Lingna Li、Teresa Aja、David Griffith、Francesca-Fang Liao、Giovanni Roxas、Mysore P. Ramprasad、Curt Bradshaw、Carlos F. Barbas

  DOI：10.1016/j.bmcl.2006.10.009

  日期：2007.1

  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.