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4'-morpholin-4-ylbiphenyl-3-ol | 1233720-64-3

中文名称
——
中文别名
——
英文名称
4'-morpholin-4-ylbiphenyl-3-ol
英文别名
3-(4-Morpholin-4-ylphenyl)phenol
4'-morpholin-4-ylbiphenyl-3-ol化学式
CAS
1233720-64-3
化学式
C16H17NO2
mdl
——
分子量
255.316
InChiKey
XGXWVZKCJAYKHW-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

计算性质

  • 辛醇/水分配系数(LogP):
    2.9
  • 重原子数:
    19
  • 可旋转键数:
    2
  • 环数:
    3.0
  • sp3杂化的碳原子比例:
    0.25
  • 拓扑面积:
    32.7
  • 氢给体数:
    1
  • 氢受体数:
    3

上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为产物:
    描述:
    4-(4-溴苯基)吗啉3-羟基苯硼酸四(三苯基膦)钯caesium carbonate 作用下, 以 乙二醇二甲醚乙醇 为溶剂, 150.0 ℃ 、1.5 MPa 条件下, 反应 0.25h, 以27%的产率得到4'-morpholin-4-ylbiphenyl-3-ol
    参考文献:
    名称:
    Novel estrone mimetics with high 17β-HSD1 inhibitory activity
    摘要:
    17 beta-Hydroxysteroid dehydrogenase type 1 (17 beta-HSD1) catalyzes the reduction of estrone into estradiol, which is the most potent estrogen in humans. Lowering intracellular estradiol concentration by inhibition of this enzyme is a promising new option for the treatment of estrogen-dependent diseases like breast cancer and endometriosis. Combination of ligand- and structure-based design resulted in heterocyclic substituted biphenylols and their aza-analogs as new 17 beta-HSD1 inhibitors. The design was based on mimicking estrone, especially focusing on the imitation of the D-ring keto group with (substituted) heterocycles. Molecular docking provided insights into plausible protein-ligand interactions for this class of compounds. The most promising compound 12 showed an inhibitory activity in the high nanomolar range and very low affinity for the estrogen receptors alpha and beta. Thus, compound 12 is a novel tool for the elucidation of the pharmacological relevance of 17 beta-HSD1 and might be a lead for the treatment of estrogen-dependent diseases. (C) 2010 Elsevier Ltd. All rights reserved.
    DOI:
    10.1016/j.bmc.2010.03.065
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文献信息

  • Novel estrone mimetics with high 17β-HSD1 inhibitory activity
    作者:Alexander Oster、Tobias Klein、Ruth Werth、Patricia Kruchten、Emmanuel Bey、Matthias Negri、Sandrine Marchais-Oberwinkler、Martin Frotscher、Rolf W. Hartmann
    DOI:10.1016/j.bmc.2010.03.065
    日期:2010.5
    17 beta-Hydroxysteroid dehydrogenase type 1 (17 beta-HSD1) catalyzes the reduction of estrone into estradiol, which is the most potent estrogen in humans. Lowering intracellular estradiol concentration by inhibition of this enzyme is a promising new option for the treatment of estrogen-dependent diseases like breast cancer and endometriosis. Combination of ligand- and structure-based design resulted in heterocyclic substituted biphenylols and their aza-analogs as new 17 beta-HSD1 inhibitors. The design was based on mimicking estrone, especially focusing on the imitation of the D-ring keto group with (substituted) heterocycles. Molecular docking provided insights into plausible protein-ligand interactions for this class of compounds. The most promising compound 12 showed an inhibitory activity in the high nanomolar range and very low affinity for the estrogen receptors alpha and beta. Thus, compound 12 is a novel tool for the elucidation of the pharmacological relevance of 17 beta-HSD1 and might be a lead for the treatment of estrogen-dependent diseases. (C) 2010 Elsevier Ltd. All rights reserved.
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