6-phthalimido-4-oxo-heptanoic acid ethyl ester | 681802-77-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 英文名称: 6-phthalimido-4-oxo-heptanoic acid ethyl ester
• CAS: 681802-77-7
• 化学式: C₁₇H₁₉NO₅
• 分子量: 317.342
• InChiKey: GNZZKAPTSJDVAR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.98
• 重原子数：
  23.0
• 可旋转键数：
  8.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  80.75
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  6-phthalimido-4-oxo-heptanoic acid ethyl ester 在 盐酸 、 甲酸 作用下， 生成 7-Amino-4-oxo-heptanoic acid
  参考文献：
  名称：

  Structure-based de novo design of ligands using a three-dimensional model of the insulin receptor

  摘要：

  For the first time, a three-dimensional model of the insulin receptor is used in the de novo design of novel ligands that potentially mimic interactions of insulin at its receptor. Compound 4 competed with insulin as seen in autophosphorylation assays and inhibited up to 68% of IR autophosphorylation at 300 muM of 4 in 3T3IR cells induced by 1 nM insulin. This model provides a basis for the design of potent insulin receptor ligands. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.01.064
• 作为产物：
  描述：

  4-(1,3-二氧代异吲哚啉-2-基)丁酸 在 bis-triphenylphosphine-palladium(II) chloride 、 氯化亚砜 作用下， 以 乙醚 、 苯 为溶剂， 生成 6-phthalimido-4-oxo-heptanoic acid ethyl ester
  参考文献：
  名称：

  Structure-based de novo design of ligands using a three-dimensional model of the insulin receptor

  摘要：

  For the first time, a three-dimensional model of the insulin receptor is used in the de novo design of novel ligands that potentially mimic interactions of insulin at its receptor. Compound 4 competed with insulin as seen in autophosphorylation assays and inhibited up to 68% of IR autophosphorylation at 300 muM of 4 in 3T3IR cells induced by 1 nM insulin. This model provides a basis for the design of potent insulin receptor ligands. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.01.064