ethyl N-[7-(3-isobutyryl-4-methoxyphenoxy)-6-methylindan-4-yl]malonamate | 1421015-67-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: ethyl N-[7-(3-isobutyryl-4-methoxyphenoxy)-6-methylindan-4-yl]malonamate
• CAS: 1421015-67-9
• 化学式: C₂₆H₃₁NO₆
• 分子量: 453.535
• InChiKey: MKAFHQPSMGJCAI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.02
• 重原子数：
  33.0
• 可旋转键数：
  9.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  90.93
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  ethyl N-[7-(3-isobutyryl-4-methoxyphenoxy)-6-methylindan-4-yl]malonamate 在 三氯化硼 作用下， 以 二氯甲烷 为溶剂， 反应 72.0h， 生成
  参考文献：
  名称：

  Design, synthesis, and structure–activity relationship (SAR) of N-[7-(4-hydroxyphenoxy)-6-methylindan-4-yl]malonamic acids as thyroid hormone receptor β (TRβ) selective agonists

  摘要：

  Highly TR beta selective thyromimetics have several potential therapeutic applications. Based on the novel indane derivative KTA-439 with high receptor (TR beta) and organ (liver) selectivity, a series of thyroid hormone analogues were prepared, in which the isopropyl at the 3'-position was replaced with alkyl and aralkyl moieties of variable lengths and branches. Binding assays for these human TRs and reporter cell assays showed that 2-arylethyl derivatives had higher TR beta selectivity than KTA-439. KTA-574, a representative 2-arylethyl derivative, had TR beta specificity in a binding assay and exhibited full agonism in a reporter cell assay. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2012.12.002
• 作为产物：
  描述：

  4-羟基-5-甲基-7-硝基-2,3-二氢-1H-茚 在 吡啶 、 三氟甲磺酸酐 、 palladium 10% on activated carbon 、 氢气 、 铜 、 三乙胺 作用下， 以 二氯甲烷 、 乙酸乙酯 为溶剂， 反应 138.0h， 生成 ethyl N-[7-(3-isobutyryl-4-methoxyphenoxy)-6-methylindan-4-yl]malonamate
  参考文献：
  名称：

  Design, synthesis, and structure–activity relationship (SAR) of N-[7-(4-hydroxyphenoxy)-6-methylindan-4-yl]malonamic acids as thyroid hormone receptor β (TRβ) selective agonists

  摘要：

  Highly TR beta selective thyromimetics have several potential therapeutic applications. Based on the novel indane derivative KTA-439 with high receptor (TR beta) and organ (liver) selectivity, a series of thyroid hormone analogues were prepared, in which the isopropyl at the 3'-position was replaced with alkyl and aralkyl moieties of variable lengths and branches. Binding assays for these human TRs and reporter cell assays showed that 2-arylethyl derivatives had higher TR beta selectivity than KTA-439. KTA-574, a representative 2-arylethyl derivative, had TR beta specificity in a binding assay and exhibited full agonism in a reporter cell assay. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2012.12.002