(R)-10-Methyl-3-o-tolyl-9,10,11,12-tetrahydro-7-thia-4,9,12-triaza-naphtho[1,2-a]azulen-8-one | 1188365-86-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: (R)-10-Methyl-3-o-tolyl-9,10,11,12-tetrahydro-7-thia-4,9,12-triaza-naphtho[1,2-a]azulen-8-one
• 英文别名: (15R)-15-methyl-5-(2-methylphenyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
• CAS: 1188365-86-7
• 化学式: C₂₂H₁₉N₃OS
• 分子量: 373.478
• InChiKey: LFNXZWVZXRCIBL-CYBMUJFWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  27
• 可旋转键数：
  1
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  82.3
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  (R)-3-chloro-10-methyl-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one 、 2-甲基苯硼酸 在 四(三苯基膦)钯 、 sodium carbonate 作用下， 生成 (R)-10-Methyl-3-o-tolyl-9,10,11,12-tetrahydro-7-thia-4,9,12-triaza-naphtho[1,2-a]azulen-8-one
  参考文献：
  名称：

  Benzothiophene inhibitors of MK2. Part 2: Improvements in kinase selectivity and cell potency

  摘要：

  Optimization of kinase selectivity for a set of benzothiophene MK2 inhibitors provided analogs with potencies of less than 500 nM in a cell based assay. The selectivity of the inhibitors can be rationalized by examination of X-ray crystal structures of inhibitors bound to MK2.

  DOI：

  10.1016/j.bmcl.2009.02.017

文献信息

• Benzothiophene inhibitors of MK2. Part 2: Improvements in kinase selectivity and cell potency
  作者：David R. Anderson、Marvin J. Meyers、Ravi G. Kurumbail、Nicole Caspers、Gennadiy I. Poda、Scott A. Long、Betsy S. Pierce、Matthew W. Mahoney、Robert J. Mourey、Mihir D. Parikh

  DOI：10.1016/j.bmcl.2009.02.017

  日期：2009.8

  Optimization of kinase selectivity for a set of benzothiophene MK2 inhibitors provided analogs with potencies of less than 500 nM in a cell based assay. The selectivity of the inhibitors can be rationalized by examination of X-ray crystal structures of inhibitors bound to MK2.