苯并异恶唑Hsp90抑制剂 | 1012788-65-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并异恶唑
• 中文名称: 苯并异恶唑Hsp90抑制剂
• 英文名称: 4-Chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol
• 英文别名: 4-chloro-6-[5-(2-morpholin-4-ylethylamino)-1,2-benzoxazol-3-yl]benzene-1,3-diol
• CAS: 1012788-65-6
• 化学式: C₁₉H₂₀ClN₃O₄
• 分子量: 389.838
• InChiKey: JLIRVZVVCCIAKG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  27
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  91
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  3-(5-chloro-2,4-dimethoxyphenyl)-N-[2-(morpholin-4-yl)ethyl]-1,2-benzoxazol-5-amine 在 三溴化硼 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 以48%的产率得到苯并异恶唑Hsp90抑制剂
  参考文献：
  名称：

  Discovery of Benzisoxazoles as Potent Inhibitors of Chaperone Heat Shock Protein 90

  摘要：

  Heat shock protein 90 (Hsp90) is a molecular chaperone that is responsible for activating many signaling proteins and is a promising target in tumor biology. We have identified small-molecule benzisoxazole derivatives as Hsp90 inhibitors. Crystallographic studies show that these compounds bind in the ATP binding pocket interacting with the Asp93. Structure based optimization led to the identification of potent analogues, such as 13, with good biochemical profiles.

  DOI：

  10.1021/jm701385c

文献信息

• REGULATED BIOCIRCUIT SYSTEMS
  申请人：Obsidian Therapeutics, Inc.

  公开号：US20190192691A1

  公开（公告）日：2019-06-27

  The present invention provides regulatable biocircuit systems. Such systems provide modular and tunable protein expression systems in support of the discovery and development of therapeutic modalities.
• IDENTIFICATION AND TARGETED MODULATION OF GENE SIGNALING NETWORKS
  申请人：CAMP4 THERAPEUTICS CORPORATION

  公开号：US20210254056A1

  公开（公告）日：2021-08-19

  The present invention provides methods and compositions for the evaluation, alteration and/or optimization of gene signaling. Methods and systems are also provided which exploit the information generated in the identification of new targets and non-canonical signaling pathways.
• Discovery of Benzisoxazoles as Potent Inhibitors of Chaperone Heat Shock Protein 90
  作者：Ariamala Gopalsamy、Mengxiao Shi、Jennifer Golas、Erik Vogan、Jaison Jacob、Mark Johnson、Frederick Lee、Ramaswamy Nilakantan、Roseann Petersen、Kristin Svenson、Rajiv Chopra、May S. Tam、Yingxia Wen、John Ellingboe、Kim Arndt、Frank Boschelli

  DOI：10.1021/jm701385c

  日期：2008.2.1

  Heat shock protein 90 (Hsp90) is a molecular chaperone that is responsible for activating many signaling proteins and is a promising target in tumor biology. We have identified small-molecule benzisoxazole derivatives as Hsp90 inhibitors. Crystallographic studies show that these compounds bind in the ATP binding pocket interacting with the Asp93. Structure based optimization led to the identification of potent analogues, such as 13, with good biochemical profiles.