7-hydroxy-3-((pyridin-2-ylthio)methyl)-4-(trifluoromethyl)-2H-chromen-2-one | 1125569-02-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 7-hydroxy-3-((pyridin-2-ylthio)methyl)-4-(trifluoromethyl)-2H-chromen-2-one
• 英文别名: 7-hydroxy-3-(pyridin-2-ylsulfanylmethyl)-4-(trifluoromethyl)chromen-2-one
• CAS: 1125569-02-9
• 化学式: C₁₆H₁₀F₃NO₃S
• 分子量: 353.322
• InChiKey: PLZKAFGORXTHTA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  84.7
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  [2-Oxo-3-(pyridin-2-ylsulfanylmethyl)-4-(trifluoromethyl)chromen-7-yl] acetate 在 甲醇 、 sodium hydroxide 作用下， 生成 7-hydroxy-3-((pyridin-2-ylthio)methyl)-4-(trifluoromethyl)-2H-chromen-2-one
  参考文献：
  名称：

  Coumarins as novel 17β-hydroxysteroid dehydrogenase type 3 inhibitors for potential treatment of prostate cancer

  摘要：

  The synthesis and SAR studies of 3- and 4-substituted 7-hydroxycoumarins as novel 17 beta-HSD3 inhibitors are discussed. The most potent compounds from this series exhibited low nanomolar inhibitory activity with acceptable selectivity versus other 17 beta-HSD isoenzymes and nuclear receptors. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.10.111

文献信息

• Coumarins as novel 17β-hydroxysteroid dehydrogenase type 3 inhibitors for potential treatment of prostate cancer
  作者：Koichiro Harada、Hideki Kubo、Yoshitaka Tomigahara、Kazuhiko Nishioka、Junya Takahashi、Mio Momose、Shinichi Inoue、Atsuyuki Kojima

  DOI：10.1016/j.bmcl.2009.10.111

  日期：2010.1

  The synthesis and SAR studies of 3- and 4-substituted 7-hydroxycoumarins as novel 17 beta-HSD3 inhibitors are discussed. The most potent compounds from this series exhibited low nanomolar inhibitory activity with acceptable selectivity versus other 17 beta-HSD isoenzymes and nuclear receptors. (c) 2009 Elsevier Ltd. All rights reserved.