| 1265029-24-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂环丁烷
• CAS: 1265029-24-0
• 化学式: C₁₇H₂₈N₂O₇
• 分子量: 372.419
• InChiKey: MLBLCTZSUJBAFS-UHFFFAOYSA-N

物化性质

• 沸点：
  506.3±45.0 °C(Predicted)
• 密度：
  1.183±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.86
• 重原子数：
  26.0
• 可旋转键数：
  7.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.76
• 拓扑面积：
  111.24
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  在 sodium methylate 作用下， 以 甲苯 为溶剂， 反应 0.75h， 生成
  参考文献：
  名称：

  In vivo and in vitro SAR of tetracyclic MAPKAP-K2 (MK2) inhibitors. Part II

  摘要：

  Spirocyclopropane- and spiroazetidine-substituted tetracycles 13D-E and 16A are described as orally active MK2 inhibitors. The spiroazetidine derivatives are potent MK2 inhibitors with IC(50) <3 nM and inhibit the release of TNF alpha (IC(50)<0.3 mu M) from hPBMCs and hsp27 phosphorylation in anisomycin stimulated THP-1 cells. The spirocyclopropane analogues are less potent against MK2 (IC(50) = 0.05-0.23 mu M), less potent in cells (IC(50)<1.1 mu M), but show good oral absorption. Compound 13E (100 mg/kg po; bid) showed oral activity in rAIA and mCIA, with significant reduction of swelling and histological score. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.04.023
• 作为产物：
  描述：

  1-(tert-butyl) 3-ethyl 3-(aminomethyl)azetidine-1,3-dicarboxylate 、 氯甲酰乙酸乙酯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 0.5h， 生成
  参考文献：
  名称：

  In vivo and in vitro SAR of tetracyclic MAPKAP-K2 (MK2) inhibitors. Part II

  摘要：

  Spirocyclopropane- and spiroazetidine-substituted tetracycles 13D-E and 16A are described as orally active MK2 inhibitors. The spiroazetidine derivatives are potent MK2 inhibitors with IC(50) <3 nM and inhibit the release of TNF alpha (IC(50)<0.3 mu M) from hPBMCs and hsp27 phosphorylation in anisomycin stimulated THP-1 cells. The spirocyclopropane analogues are less potent against MK2 (IC(50) = 0.05-0.23 mu M), less potent in cells (IC(50)<1.1 mu M), but show good oral absorption. Compound 13E (100 mg/kg po; bid) showed oral activity in rAIA and mCIA, with significant reduction of swelling and histological score. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.04.023