4-(3-Bromo-propoxy)-3-methyl-benzofuran-2-carboxylic acid phenylamide | 444687-65-4

• 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: 4-(3-Bromo-propoxy)-3-methyl-benzofuran-2-carboxylic acid phenylamide
• CAS: 444687-65-4
• 化学式: C₁₉H₁₈BrNO₃
• 分子量: 388.261
• InChiKey: WUIXVSAJZCDMBK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.16
• 重原子数：
  24.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  51.47
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  3-氨甲基吡啶 、 4-(3-Bromo-propoxy)-3-methyl-benzofuran-2-carboxylic acid phenylamide 以 乙醇 为溶剂， 生成 3-methyl-4-{3-[(pyridin-3-ylmethyl)-amino]-propoxy}-benzofuran-2-carboxylic acid phenyl-amide
  参考文献：
  名称：

  Design and synthesis of novel benzofurans as a new class of antifungal agents targeting fungal N-myristoyltransferase. Part 2

  摘要：

  Modification of the C-2 position of a benzofuran derivative 6 (RO-09-4609), an N-myristoyltransferase (Nmt) inhibitor, has led us to discover antifungal agents that are active in a murine systemic candidiasis model. The drug design is based on the analysis of a crystal structure of a Candida Nmt complex with 2. The optimization has been guided by various biological evaluations including a quasi in vivo assay and pharmacokinetic analysis. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00808-3
• 作为产物：
  描述：

  4-(3-bromo-propoxy)-3-methyl-benzofuran-2-carboxylic acid 在 氯化亚砜 、 TEA 作用下， 以 氯仿 为溶剂， 生成 4-(3-Bromo-propoxy)-3-methyl-benzofuran-2-carboxylic acid phenylamide
  参考文献：
  名称：

  Design and synthesis of novel benzofurans as a new class of antifungal agents targeting fungal N-myristoyltransferase. Part 2

  摘要：

  Modification of the C-2 position of a benzofuran derivative 6 (RO-09-4609), an N-myristoyltransferase (Nmt) inhibitor, has led us to discover antifungal agents that are active in a murine systemic candidiasis model. The drug design is based on the analysis of a crystal structure of a Candida Nmt complex with 2. The optimization has been guided by various biological evaluations including a quasi in vivo assay and pharmacokinetic analysis. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00808-3