N-(3-bromophenyl)-2-(3-(imidazo[1,2-b]pyridazin-6-yloxy)phenyl)acetamide

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: N-(3-bromophenyl)-2-(3-(imidazo[1,2-b]pyridazin-6-yloxy)phenyl)acetamide
• 英文别名: N-(3-bromophenyl)-2-(3-imidazo[1,2-b]pyridazin-6-yloxyphenyl)acetamide
• 化学式: C₂₀H₁₅BrN₄O₂
• 分子量: 423.269
• InChiKey: YCNBWXPSKUZPON-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  27
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  68.5
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  3-羟基苯乙酸 在 盐酸 、 potassium phosphate 、 tris-(dibenzylideneacetone)dipalladium(0) 、 N-羟基-7-氮杂苯并三氮唑 、 硫酸 、 sodium hydride 、 sodium carbonate 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 、 4,5-双二苯基膦-9,9-二甲基氧杂蒽 、 lithium hydroxide 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 乙醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 198.33h， 生成 N-(3-bromophenyl)-2-(3-(imidazo[1,2-b]pyridazin-6-yloxy)phenyl)acetamide
  参考文献：
  名称：

  Identification of two novel RET kinase inhibitors through MCR-based drug discovery: Design, synthesis and evaluation

  摘要：

  From an MCR fragment library, two novel chemical series have been developed as inhibitors of RET, which is a kinase involved in the pathology of medullary thyroid cancer (MTC). Structure activity relationship studies (SAR) identified two sub-micromolar tractable leads, 6g and 13g. 6g was confirmed to be a Type-II RET inhibitor. 13g and 6g inhibited RET in cells transformed by RET/C634. A RET DFG-out homology model was established and utilized to predict Type-II inhibitor binding modes.

  DOI：

  10.1016/j.ejmech.2014.09.023

文献信息

• Identification of two novel RET kinase inhibitors through MCR-based drug discovery: Design, synthesis and evaluation
  作者：Brendan Frett、Marialuisa Moccia、Francesca Carlomagno、Massimo Santoro、Hong-yu Li

  DOI：10.1016/j.ejmech.2014.09.023

  日期：2014.10

  From an MCR fragment library, two novel chemical series have been developed as inhibitors of RET, which is a kinase involved in the pathology of medullary thyroid cancer (MTC). Structure activity relationship studies (SAR) identified two sub-micromolar tractable leads, 6g and 13g. 6g was confirmed to be a Type-II RET inhibitor. 13g and 6g inhibited RET in cells transformed by RET/C634. A RET DFG-out homology model was established and utilized to predict Type-II inhibitor binding modes.