tert-butyl (2-((tert-butoxycarbonyl)(methyl)amino)ethyl)((5-(2-methoxybenzyl)-4-oxo-2-(trifluoromethyl)-4,5-dihydropyrazolo[1,5-a]quinoxalin-8-yl)methyl)carbamate | 1202635-23-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并三嗪类
• 英文名称: tert-butyl (2-((tert-butoxycarbonyl)(methyl)amino)ethyl)((5-(2-methoxybenzyl)-4-oxo-2-(trifluoromethyl)-4,5-dihydropyrazolo[1,5-a]quinoxalin-8-yl)methyl)carbamate
• CAS: 1202635-23-1
• 化学式: C₃₃H₄₀F₃N₅O₆
• 分子量: 659.706
• InChiKey: UWLWYQJCYLOLRN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.33
• 重原子数：
  47.0
• 可旋转键数：
  8.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  107.61
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (2-((tert-butoxycarbonyl)(methyl)amino)ethyl)((5-(2-methoxybenzyl)-4-oxo-2-(trifluoromethyl)-4,5-dihydropyrazolo[1,5-a]quinoxalin-8-yl)methyl)carbamate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 以39%的产率得到5-(2-methoxybenzyl)-8-((2-(methylamino)ethylamino)methyl)-2-(trifluoromethyl)pyrazolo[1,5-a]quinoxalin-4(5H)-one
  参考文献：
  名称：

  1,2-Diamines as inhibitors of co-activator associated arginine methyltransferase 1 (CARM1)

  摘要：

  We have identified the N-1-benzyl-N-2-methylethane-1,2-diamine unit as a substitute for the (S)-alanine benzylamide moiety for the design of co-activator associated arginine methyltransferase 1 (CARM1) inhibitors. The potency of these inhibitors is in the same order of magnitude as their predecessors and their clearance, volume of distribution, and half lives were greatly improved. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.09.110
• 作为产物：
  描述：

  tert-butyl (2-((tert-butoxycarbonyl)(methyl)amino)ethyl)((4-oxo-2-(trifluoromethyl)-4,5-dihydropyrazolo[1,5-a]quinoxalin-8-yl)methyl)carbamate 、 2-甲氧基氯化苄 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 16.17h， 以70%的产率得到tert-butyl (2-((tert-butoxycarbonyl)(methyl)amino)ethyl)((5-(2-methoxybenzyl)-4-oxo-2-(trifluoromethyl)-4,5-dihydropyrazolo[1,5-a]quinoxalin-8-yl)methyl)carbamate
  参考文献：
  名称：

  1,2-Diamines as inhibitors of co-activator associated arginine methyltransferase 1 (CARM1)

  摘要：

  We have identified the N-1-benzyl-N-2-methylethane-1,2-diamine unit as a substitute for the (S)-alanine benzylamide moiety for the design of co-activator associated arginine methyltransferase 1 (CARM1) inhibitors. The potency of these inhibitors is in the same order of magnitude as their predecessors and their clearance, volume of distribution, and half lives were greatly improved. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.09.110