methyl 2-(3-(2-N-methylamino-2-oxoacetyl)-1-benzyl-2-ethyl-1H-6,7-benzoindol-4-yloxy)acetate | 1048660-73-6

• 分子结构分类: 有机化合物 - 生物碱及其衍生物
• 英文名称: methyl 2-(3-(2-N-methylamino-2-oxoacetyl)-1-benzyl-2-ethyl-1H-6,7-benzoindol-4-yloxy)acetate
• CAS: 1048660-73-6
• 化学式: C₂₇H₂₆N₂O₅
• 分子量: 458.514
• InChiKey: XZJKOFYWXBRSLN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.89
• 重原子数：
  34.0
• 可旋转键数：
  8.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  86.63
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  methyl 2-(3-(2-N-methylamino-2-oxoacetyl)-1-benzyl-2-ethyl-1H-6,7-benzoindol-4-yloxy)acetate 在 sodium hydroxide 、 水 、 盐酸 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 为溶剂， 以3.9 mg的产率得到2-(3-(2-N-methylamino-2-oxoacetyl)-1-benzyl-2-ethyl-1H-6,7-benzoindol-4-yloxy)acetate
  参考文献：
  名称：

  Highly Specific and Broadly Potent Inhibitors of Mammalian Secreted Phospholipases A₂

  摘要：

  We report a series of inhibitors of secreted phospholipases A(2) (sPLA(2)S) based on substituted indoles, 6,7-benzoindoles, and indolizines derived from LY315920, a well-known indole-based sPLA(2) inhibitor. Using the human group X sPLA2 crystal structure, we prepared a highly potent and selective indole-based inhibitor of this enzyme. Also, we report human and mouse group IIA and HE specific inhibitors and a substituted 6,7-benzoindole that inhibits nearly all human and mouse sPLAs in the low nanomolar range.

  DOI：

  10.1021/jm800422v
• 作为产物：
  描述：

  、 甲胺 以 二氯甲烷 为溶剂， 以14.1 mg的产率得到methyl 2-(3-(2-N-methylamino-2-oxoacetyl)-1-benzyl-2-ethyl-1H-6,7-benzoindol-4-yloxy)acetate
  参考文献：
  名称：

  Highly Specific and Broadly Potent Inhibitors of Mammalian Secreted Phospholipases A₂

  摘要：

  We report a series of inhibitors of secreted phospholipases A(2) (sPLA(2)S) based on substituted indoles, 6,7-benzoindoles, and indolizines derived from LY315920, a well-known indole-based sPLA(2) inhibitor. Using the human group X sPLA2 crystal structure, we prepared a highly potent and selective indole-based inhibitor of this enzyme. Also, we report human and mouse group IIA and HE specific inhibitors and a substituted 6,7-benzoindole that inhibits nearly all human and mouse sPLAs in the low nanomolar range.

  DOI：

  10.1021/jm800422v