[4-Carbonochloridoyl-2-(3-methoxyphenyl)phenyl] acetate | 1415574-60-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [4-Carbonochloridoyl-2-(3-methoxyphenyl)phenyl] acetate
• CAS: 1415574-60-5
• 化学式: C₁₆H₁₃ClO₄
• 分子量: 304.73
• InChiKey: ILRWWXLNAOMMIG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  21
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  [4-Carbonochloridoyl-2-(3-methoxyphenyl)phenyl] acetate 在 吡啶 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 6-hydroxy-3‘-methoxy-N-(8-methyl-7-(1-methylpiperidin-4-yloxy)-2-oxo-2H-chromen-3-yl)biphenyl-3-carboxamide
  参考文献：
  名称：

  3D-QSAR-Assisted Design, Synthesis, and Evaluation of Novobiocin Analogues

  摘要：

  Hsp90 is an attractive therapeutic target for the treatment of cancer. Extensive structural modifications to novobiocin, the first Hsp90 C-terminal inhibitor discovered, have produced a library of novobiocin analogues and revealed some structure activity relationships. On the basis of the most potent novobiocin analogues generated from prior studies, a three-dimensional quantitative structure activity (3D QSAR) model was built. In addition, a new set of novobiocin analogues containing various structural features supported by the 3D QSAR model were synthesized and evaluated against two breast cancer cell lines. Several new inhibitors produced antiproliferative activity at midnanomolar concentrations, which results through Hsp90 inhibition.

  DOI：

  10.1021/ml300275g
• 作为产物：
  描述：

  3-甲氧基苯硼酸 在 吡啶 、 氯化亚砜 、 bis[1,2-bis(diphenylphosphino)ferrocene]-palladium(0) 、 水 、 potassium carbonate 、 lithium hydroxide 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 水 为溶剂， 生成 [4-Carbonochloridoyl-2-(3-methoxyphenyl)phenyl] acetate
  参考文献：
  名称：

  [EN] COUMARIN BASED HSP90 INHIBITORS WITH UREA AND ETHER SUBSTITUENTS
  [FR] INHIBITEURS HSP90 À BASE DE COUMARINE À SUBSTITUANTS D'URÉE ET D'ÉTHER

  摘要：

  公开号：

  WO2015070238A3

文献信息

• [EN] BIPHENYLAMIDE DERIVATIVE HSP90 INHIBITORS<br/>[FR] INHIBITEURS DE HSP90 DÉRIVÉS DE BIPHÉNYLAMIDE
  申请人：UNIV KANSAS

  公开号：WO2015070091A1

  公开（公告）日：2015-05-14

  Compounds of the formulas are provided: wherein variables Y1-Y5, X1-X5, A1-A4, x, y, n1, n2, and R1-R15 are as defined herein. Pharmaceutical compositions of the compounds are also provided. In some aspects, these compounds are are useful for the treatment of a disease or disorder, including, for example, a proliferative disease, such as cancer.

  提供具有以下公式的化合物：其中变量Y1-Y5、X1-X5、A1-A4、x、y、n1、n2和R1-R15按本文定义。还提供了这些化合物的药物组合物。在某些方面，这些化合物对于治疗一种疾病或失调，包括例如增殖性疾病（如癌症）是有用的。
• Development of Phenyl Cyclohexylcarboxamides as a Novel Class of Hsp90 C-terminal Inhibitors
  作者：Gaurav Garg、Leah K. Forsberg、Huiping Zhao、Brian S. J. Blagg

  DOI：10.1002/chem.201703206

  日期：2017.11.21

  Backbone optimization: The central core of Hsp90 inhibitors was explored to identify an optimized scaffold against Hsp90 C-terminal. Structural investigations led to the development of phenyl cyclohexyl carboxamides as a novel class of Hsp90 C-terminal inhibitors. This new scaffold exhibits improved biological activity and provides a new template for future Hsp90 inhibitors.

  骨干优化：研究了Hsp90抑制剂的中心核心，以鉴定针对Hsp90 C端的优化支架。结构研究导致了苯基环己基羧酰胺作为一种新型的Hsp90 C末端抑制剂的开发。这种新的支架展示出改善的生物学活性，并为未来的Hsp90抑制剂提供了新的模板。
• BIPHENYLAMIDE DERIVATIVE HSP90 INHIBITORS
  申请人：The University of Kansas

  公开号：EP3066072B1

  公开（公告）日：2021-11-03