Quinoline, 8-[(2-benzothiazolylsulfonyl)methyl]-

• 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: Quinoline, 8-[(2-benzothiazolylsulfonyl)methyl]-
• 英文别名: 2-(quinolin-8-ylmethylsulfonyl)-1,3-benzothiazole
• 化学式: C₁₇H₁₂N₂O₂S₂
• 分子量: 340.426
• InChiKey: RDINZTJVDXUFMP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  23
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  96.5
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  8-溴甲基喹啉 在 potassium carbonate 、 间氯过氧苯甲酸 、 potassium iodide 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 反应 18.33h， 生成 Quinoline, 8-[(2-benzothiazolylsulfonyl)methyl]-
  参考文献：
  名称：

  De novo design and synthesis of HIV-1 integrase inhibitors

  摘要：

  Existing AIDS therapies are out of reach for most HIV-infected people in developing countries and, where available, they are limited by their toxicity and their cost. New anti-HIV agents are needed urgently to combat emerging viral resistance and reduce the side effects associated with currently available drugs. Toward this end, LeapFrog, a de novo drug design program was used to design novel, potent, and selective inhibitors of HIV-1 integrase. The designed compounds were synthesized and tested for in vitro inhibition of HIV-1 integrase. Out of the 25 compounds that were designed, and synthesized, four molecules (compounds 23, 26, 43, and 59) showed moderate to low inhibition of HIV-1 integrase for 3'-processing and 3'-strand transfer activities. Nonetheless, these compounds possess structural features not seen in known HIV-1 integrase inhibitors and thus can serve as excellent leads for further optimization of anti-HIV-1 integrase activity. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2004.02.005

文献信息

• De novo design and synthesis of HIV-1 integrase inhibitors
  作者：Mahindra T Makhija、Rajesh T Kasliwal、Vithal M Kulkarni、Nouri Neamati

  DOI：10.1016/j.bmc.2004.02.005

  日期：2004.5

  Existing AIDS therapies are out of reach for most HIV-infected people in developing countries and, where available, they are limited by their toxicity and their cost. New anti-HIV agents are needed urgently to combat emerging viral resistance and reduce the side effects associated with currently available drugs. Toward this end, LeapFrog, a de novo drug design program was used to design novel, potent, and selective inhibitors of HIV-1 integrase. The designed compounds were synthesized and tested for in vitro inhibition of HIV-1 integrase. Out of the 25 compounds that were designed, and synthesized, four molecules (compounds 23, 26, 43, and 59) showed moderate to low inhibition of HIV-1 integrase for 3'-processing and 3'-strand transfer activities. Nonetheless, these compounds possess structural features not seen in known HIV-1 integrase inhibitors and thus can serve as excellent leads for further optimization of anti-HIV-1 integrase activity. (C) 2004 Elsevier Ltd. All rights reserved.