3-(3-Nitrophenyl)-4-oxopentanoic acid | 1402614-89-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 苯丙酸
• 英文名称: 3-(3-Nitrophenyl)-4-oxopentanoic acid
• 英文别名: 3-(3-nitrophenyl)-4-oxopentanoic acid
• CAS: 1402614-89-4
• 化学式: C₁₁H₁₁NO₅
• 分子量: 237.212
• InChiKey: YSVIBPPIFQMANU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  100
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-(3-Nitrophenyl)-4-oxopentanoic acid 在 吡啶 、 盐酸 、 selenium(IV) oxide 、 copper diacetate 、 铁粉 、 溶剂黄146 、 三乙胺 、 肼 作用下， 以 乙醇 、 二氯甲烷 、 水 为溶剂， 反应 10.0h， 生成 N-(3-(1-(4-cyanophenyl)-3-methyl-6-oxo-1,6-dihydropyridazin-4-yl)phenyl)ethanesulfonamide
  参考文献：
  名称：

  Discovery of non-LBD inhibitor for androgen receptor by structure-guide design

  摘要：

  In this study, we synthesized the BF-3 binding small molecules, a series of pyridazinone-based compounds, as a novel class of non-LBP antiandrogens for treating prostate cancer by inhibiting androgen receptor. The new class compound was discovered to inhibitor the viability of AR-dependent human prostate LNCap cells and AR activity combining with the computational method. It showed a good physicochemical and PK property. (c) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.04.065
• 作为产物：
  描述：

  3-硝基苯乙酸 在 乙酸酐 、 sodium hydroxide 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 5.0h， 生成 3-(3-Nitrophenyl)-4-oxopentanoic acid
  参考文献：
  名称：

  Discovery of non-LBD inhibitor for androgen receptor by structure-guide design

  摘要：

  In this study, we synthesized the BF-3 binding small molecules, a series of pyridazinone-based compounds, as a novel class of non-LBP antiandrogens for treating prostate cancer by inhibiting androgen receptor. The new class compound was discovered to inhibitor the viability of AR-dependent human prostate LNCap cells and AR activity combining with the computational method. It showed a good physicochemical and PK property. (c) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.04.065

文献信息

• Discovery of non-LBD inhibitor for androgen receptor by structure-guide design
  作者：Byung Jun Ryu、Nakjeong Kim、Jun Tae Kim、Tae-Sung Koo、Sung-Eun Yoo、Seo Hee Jeong、Seong Hwan Kim、Nam Sook Kang

  DOI：10.1016/j.bmcl.2013.04.065

  日期：2013.7

  In this study, we synthesized the BF-3 binding small molecules, a series of pyridazinone-based compounds, as a novel class of non-LBP antiandrogens for treating prostate cancer by inhibiting androgen receptor. The new class compound was discovered to inhibitor the viability of AR-dependent human prostate LNCap cells and AR activity combining with the computational method. It showed a good physicochemical and PK property. (c) 2013 Elsevier Ltd. All rights reserved.