2-(4-fluorophenyl)-5,7-dihydroxy-3-methoxy-4H-benzopyran-4-one | 328548-20-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 黄酮类化合物
• 英文名称: 2-(4-fluorophenyl)-5,7-dihydroxy-3-methoxy-4H-benzopyran-4-one
• 英文别名: 2-(4-fluorophenyl)-5,7-dihydroxy-3-methoxychromen-4-one
• CAS: 328548-20-5
• 化学式: C₁₆H₁₁FO₅
• 分子量: 302.259
• InChiKey: PTQSOJSHLVMMJD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  22
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  76
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-(4-fluorophenyl)-5,7-dihydroxy-3-methoxy-4H-benzopyran-4-one 在 甲醇 、 sodium 、 三溴化硼 作用下， 以 二氯甲烷 为溶剂， 反应 5.5h， 生成 2-(4-fluorophenyl)-3,5,7-trihydroxy-6,8-di(3-methyl-2-buten-1-yl)-4H-benzopyran-4-one
  参考文献：
  名称：

  BENZOPYRONE ESTROGEN RECEPTOR REGULATOR

  摘要：

  本发明提供了一种具有结构式（I）的苯并吡喃化合物及其药学上可接受的盐或前药，以及含有这种化合物的药物组合物，可用于调节新型雌激素受体ER-a36，并预防和/或治疗由ER-a36受体介导的相关疾病，如癌症等。

  公开号：

  US20130303544A1
• 作为产物：
  描述：

  在 甲醇 、 氢氧化钾 作用下， 生成 2-(4-fluorophenyl)-5,7-dihydroxy-3-methoxy-4H-benzopyran-4-one
  参考文献：
  名称：

  B-ring substituted 5,7-dihydroxyflavonols with high-affinity binding to P-glycoprotein responsible for cell multidrug resistance

  摘要：

  Starting from the interaction of galangin (3,5,7-trihydroxyflavone) with a cytosolic nucleotide-binding domain of P-glycoprotein, a series of flavonol derivatives was synthesized and tested for their binding affinity towards the same target. The 5,7-dihydroxy-4'-iodoflavonol and 5,7-dihydroxy-4'-n-octylflavonol derivatives displayed much higher binding affinities, with respective increases of 6- and 93-fold as compared to galangin. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00595-3

文献信息

• Benzopyrone estrogen receptor regulator
  申请人：Ding Hongxia

  公开号：US09090583B2

  公开（公告）日：2015-07-28

  The present invention provides a kind of benzopyrone compounds having a structure of formula (I) and the pharmaceutically acceptable salts or prodrugs thereof, and the pharmaceutical compositions containing such compounds, which can be used to regulate the novel estrogen receptor ER-a36, and prevent and/or treat the related diseases mediated by the ER-a36 receptor, such as cancers, etc.

  本发明提供了一种具有结构式(I)的苯并吡喃类化合物及其药学上可接受的盐或前药，以及含有此类化合物的制药组合物，可用于调节新型雌激素受体ER-a36，并预防和/或治疗由ER-a36受体介导的相关疾病，例如癌症等。
• EP2660240
  申请人：——

  公开号：——

  公开（公告）日：——
• US9090583B2
  申请人：——

  公开号：US9090583B2

  公开（公告）日：2015-07-28
• BENZOPYRONE ESTROGEN RECEPTOR REGULATOR
  申请人：Ding Hongxia

  公开号：US20130303544A1

  公开（公告）日：2013-11-14

  The present invention provides a kind of benzopyrone compounds having a structure of formula (I) and the pharmaceutically acceptable salts or prodrugs thereof, and the pharmaceutical compositions containing such compounds, which can be used to regulate the novel estrogen receptor ER-a36, and prevent and/or treat the related diseases mediated by the ER-a36 receptor, such as cancers, etc.

  本发明提供了一种具有结构式（I）的苯并吡喃化合物及其药学上可接受的盐或前药，以及含有这种化合物的药物组合物，可用于调节新型雌激素受体ER-a36，并预防和/或治疗由ER-a36受体介导的相关疾病，如癌症等。
• B-ring substituted 5,7-dihydroxyflavonols with high-affinity binding to P-glycoprotein responsible for cell multidrug resistance
  作者：Ahcène Boumendjel、Frédéric Bois、Chantal Beney、Anne-Marie Mariotte、Gwenaëlle Conseil、Attilio Di Pietro

  DOI：10.1016/s0960-894x(00)00595-3

  日期：2001.1

  Starting from the interaction of galangin (3,5,7-trihydroxyflavone) with a cytosolic nucleotide-binding domain of P-glycoprotein, a series of flavonol derivatives was synthesized and tested for their binding affinity towards the same target. The 5,7-dihydroxy-4'-iodoflavonol and 5,7-dihydroxy-4'-n-octylflavonol derivatives displayed much higher binding affinities, with respective increases of 6- and 93-fold as compared to galangin. (C) 2000 Elsevier Science Ltd. All rights reserved.