4-(2-[4-(4,4,5,5-四甲基-[1,3,2]二氧硼烷)-苯氧基]-乙基)-吗啉 | 787591-39-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-(2-[4-(4,4,5,5-四甲基-[1,3,2]二氧硼烷)-苯氧基]-乙基)-吗啉
• 英文名称: N-[2-(morpholin-4-yl)ethyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• 英文别名: N-(2-morpholin-4-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• CAS: 787591-39-3
• 化学式: C₁₉H₂₉BN₂O₄
• 分子量: 360.261
• InChiKey: VPNFEKQPSDUJOG-UHFFFAOYSA-N

物化性质

• 沸点：
  526.5±45.0 °C(Predicted)
• 密度：
  1.13±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.05
• 重原子数：
  26
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  60
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  4-(2-[4-(4,4,5,5-四甲基-[1,3,2]二氧硼烷)-苯氧基]-乙基)-吗啉 、 1-溴-2-萘酚 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 potassium phosphate 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 18.0h， 生成 4-(2-hydroxynaphthalen-1-yl)-N-(2-morpholin-4-ylethyl)benzamide
  参考文献：
  名称：

  Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): A tale of two waters

  摘要：

  The inhibition of hH-PGDS has been proposed as a potential target for the development of anti-allergic and anti-inflammatory drugs. Herein we describe our investigation of the binding pocket of this important enzyme and our observation that two water molecules bind to our inhibitors and the enzyme. A series of compounds were prepared to the probe the importance of the water molecules in determining the binding affinity of the inhibitors to the enzyme. The study provides insight into the binding requirements for the design of potent hH-PGDS inhibitors. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.04.004
• 作为产物：
  描述：

  N-(2-氨基乙基)吗啉 、 4-羧基苯硼酸频那醇酯 在 三乙胺 、 氯甲酸异丁酯 作用下， 以 二氯甲烷 为溶剂， 反应 0.25h， 以53%的产率得到4-(2-[4-(4,4,5,5-四甲基-[1,3,2]二氧硼烷)-苯氧基]-乙基)-吗啉
  参考文献：
  名称：

  Use of 8-amino-aryl-substituted imidazopyrazines as kinase inhbitors

  摘要：

  本发明涉及调节蛋白激酶（“PKs”）活性的8-氨基芳基取代咪唑吡嘧啶化合物。因此，本发明的化合物在治疗与异常PK活性相关的疾病方面是有用的。还公开了包含这些化合物的药物组合物、利用包含这些化合物的药物组合物治疗疾病的方法以及它们的制备方法。

  公开号：

  US20040220189A1

文献信息

• Use of 8-amino-aryl-substituted imidazopyrazines as kinase inhbitors
  申请人：Sugen, Inc.

  公开号：US20040220189A1

  公开（公告）日：2004-11-04

  The present invention relates to 8-amino-aryl-substituted imidazopyrazines which modulate the activity of protein kinases (“PKs”). The compounds of this invention are therefore useful in treating disorders related to abnormal PK activity. Pharmaceutical compositions comprising these compounds, methods of treating diseases utilizing pharmaceutical compositions comprising these compounds and methods of preparing them are also disclosed.

  本发明涉及调节蛋白激酶（“PKs”）活性的8-氨基芳基取代咪唑吡嘧啶化合物。因此，本发明的化合物在治疗与异常PK活性相关的疾病方面是有用的。还公开了包含这些化合物的药物组合物、利用包含这些化合物的药物组合物治疗疾病的方法以及它们的制备方法。
• Investigation of the binding pocket of human hematopoietic prostaglandin (PG) D2 synthase (hH-PGDS): A tale of two waters
  作者：John I. Trujillo、James R. Kiefer、Wei Huang、Jacqueline E. Day、Joseph Moon、Gina M. Jerome、Christine P. Bono、Christine M. Kornmeier、Melanie L. Williams、Cyrille Kuhn、Glen R. Rennie、Thomas A. Wynn、Christopher P. Carron、Atli Thorarensen

  DOI：10.1016/j.bmcl.2012.04.004

  日期：2012.6

  The inhibition of hH-PGDS has been proposed as a potential target for the development of anti-allergic and anti-inflammatory drugs. Herein we describe our investigation of the binding pocket of this important enzyme and our observation that two water molecules bind to our inhibitors and the enzyme. A series of compounds were prepared to the probe the importance of the water molecules in determining the binding affinity of the inhibitors to the enzyme. The study provides insight into the binding requirements for the design of potent hH-PGDS inhibitors. (C) 2012 Elsevier Ltd. All rights reserved.