Ethyl 2-({2-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)methyl]-1-oxo-1,2-dihydroisoquinolin-6-yl}oxy)propanoate | 1014107-54-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: Ethyl 2-({2-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)methyl]-1-oxo-1,2-dihydroisoquinolin-6-yl}oxy)propanoate
• 英文别名: ethyl 2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-oxoisoquinolin-6-yl]oxypropanoate
• CAS: 1014107-54-0
• 化学式: C₂₄H₂₄N₂O₇
• 分子量: 452.464
• InChiKey: QUYCBQAQWXGQMT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  33
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  103
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2-(6-((1-ethoxy-1-oxopropan-2-yl)oxy)-1-oxoisoquinolin-2(1H)-yl)acetic acid 、 6-氨基-1,4-苯并二氧杂环 在 4-二甲氨基吡啶 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 以55%的产率得到Ethyl 2-({2-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)methyl]-1-oxo-1,2-dihydroisoquinolin-6-yl}oxy)propanoate
  参考文献：
  名称：

  Synthesis of small molecule inhibitors of the orphan nuclear receptor steroidogenic factor-1 (NR5A1) based on isoquinolinone scaffolds

  摘要：

  Three synthetic routes were developed for structure-activity relationship (SAR) studies of HTS-derived isoquinolinone inhibitor probes for the orphan nuclear receptor steroidogenic factor-1 (NR5A1). Among the new analogs reported herein, 31 and 32 have improved potency, lower cellular toxicity, and improved selectivity compared to the initial HTS-derived leads 1 and 2. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.03.027

文献信息

• Synthesis of small molecule inhibitors of the orphan nuclear receptor steroidogenic factor-1 (NR5A1) based on isoquinolinone scaffolds
  作者：Joshua Roth、Franck Madoux、Peter Hodder、William R. Roush

  DOI：10.1016/j.bmcl.2008.03.027

  日期：2008.4

  Three synthetic routes were developed for structure-activity relationship (SAR) studies of HTS-derived isoquinolinone inhibitor probes for the orphan nuclear receptor steroidogenic factor-1 (NR5A1). Among the new analogs reported herein, 31 and 32 have improved potency, lower cellular toxicity, and improved selectivity compared to the initial HTS-derived leads 1 and 2. (c) 2008 Elsevier Ltd. All rights reserved.