2-[3-[2-Methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepin-10-yl]prop-1-ynyl]-4-nitroaniline | 1609541-64-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 2-[3-[2-Methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepin-10-yl]prop-1-ynyl]-4-nitroaniline
• 英文别名: 2-[3-[2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepin-10-yl]prop-1-ynyl]-4-nitroaniline
• CAS: 1609541-64-1
• 化学式: C₂₆H₂₆N₆O₂S
• 分子量: 486.597
• InChiKey: UGQLMVXRHAEWCM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  35
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  122
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  奥氮平 在 copper(l) iodide 、 palladium 10% on activated carbon 、 sodium hydride 、 三乙胺 、 三苯基膦 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 13.5h， 生成 2-[3-[2-Methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepin-10-yl]prop-1-ynyl]-4-nitroaniline
  参考文献：
  名称：

  Synthesis of N-(3-arylprop-2-ynyl)substituted olanzapine derivatives as potential inhibitors of PDE4B

  摘要：

  The linkage between dopamine D2 receptors and PDE activity via cAMP prompted us to design a series of novel N-(3-arylprop-2-ynyl)substituted olanzapine derivatives as potential inhibitors of PDE4B. The target compounds were conveniently prepared by using a simple and inexpensive method involving Pd/C-mediated C-C bond forming reaction under Sonogashira conditions. A number of compounds were synthesized by using this strategy in good yields. Some of the compounds showed promising inhibition of PDE4B when tested in vitro that was supported by the docking studies. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2014.04.009

文献信息

• Synthesis of N-(3-arylprop-2-ynyl)substituted olanzapine derivatives as potential inhibitors of PDE4B
  作者：P. Vijaya Babu、Dhilli Rao Gorja、Chandana Lakshmi T. Meda、Girdhar Singh Deora、Sunder Kumar Kolli、Kishore V.L. Parsa、K. Mukkanti、Manojit Pal

  DOI：10.1016/j.tetlet.2014.04.009

  日期：2014.5

  The linkage between dopamine D2 receptors and PDE activity via cAMP prompted us to design a series of novel N-(3-arylprop-2-ynyl)substituted olanzapine derivatives as potential inhibitors of PDE4B. The target compounds were conveniently prepared by using a simple and inexpensive method involving Pd/C-mediated C-C bond forming reaction under Sonogashira conditions. A number of compounds were synthesized by using this strategy in good yields. Some of the compounds showed promising inhibition of PDE4B when tested in vitro that was supported by the docking studies. (C) 2014 Elsevier Ltd. All rights reserved.