4-(2-methyl-9-(2-methyl-1H-indol-3-yl)-7-nitro-2,3,4,4a,9,9a-hexahydro-1H-xanthen-4a-yl)morpholine | 1611470-98-4

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 4-(2-methyl-9-(2-methyl-1H-indol-3-yl)-7-nitro-2,3,4,4a,9,9a-hexahydro-1H-xanthen-4a-yl)morpholine
• CAS: 1611470-98-4
• 化学式: C₂₇H₃₁N₃O₄
• 分子量: 461.561
• InChiKey: QESQWGIWYKSQOA-UHFFFAOYSA-N

物化性质

• 沸点：
  621.3±55.0 °C(predicted)
• 密度：
  1.278±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.37
• 重原子数：
  34.0
• 可旋转键数：
  3.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  80.63
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  5-硝基水杨醛 以 异丙醇 为溶剂， 反应 8.05h， 生成 4-(2-methyl-9-(2-methyl-1H-indol-3-yl)-7-nitro-2,3,4,4a,9,9a-hexahydro-1H-xanthen-4a-yl)morpholine
  参考文献：
  名称：

  The hit-to-lead optimization of 1,2,3,4,4a,9a-hexahydro-1H-xanthenes as glucocorticoid receptor antagonists

  摘要：

  The structure activity relationship (SAR) study of a 1,2,3,4,4a,9a-hexahydro-1H-xanthene series of selective, human glucocorticoid receptor alpha (hGR alpha) antagonists is reported. Compounds were screened using hydroxyapatite-based GR binding and MMTV-Luc co-transfection reporter gene assays. Four different regions of the scaffold were modified to assess the effects on hGRa antagonism and related potency. Compound 8d exhibits an 8-fold better bioactivity than the original hit 1a, as well as an improved chemical stability, which make it a promising lead for the subsequent optimization. (C) 2014 Ming-Wei Wang. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  DOI：

  10.1016/j.cclet.2014.03.017