2-((1Z)-1-(4-(methylsulfonyl)benzylidene)-5-fluoro-2-methyl-1H-inden-3-yl)-N-methylacetamide | 1158838-46-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚和异茚
• 英文名称: 2-((1Z)-1-(4-(methylsulfonyl)benzylidene)-5-fluoro-2-methyl-1H-inden-3-yl)-N-methylacetamide
• 英文别名: LASSBio-852；2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]-N-methylacetamide
• CAS: 1158838-46-0
• 化学式: C₂₁H₂₀FNO₃S
• 分子量: 385.459
• InChiKey: IMIFAHWZEIDMBV-ZDLGFXPLSA-N

物化性质

• 熔点：
  206-208 °C
• 沸点：
  630.5±55.0 °C(predicted)
• 密度：
  1.278±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  71.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  methyl 2-((1Z)-1-(4-(methylsulfonyl)benzylidene)-5-fluoro-2-methyl-1H-inden-3-yl)acetate 、 甲胺 以 水 为溶剂， 反应 72.0h， 以45%的产率得到2-((1Z)-1-(4-(methylsulfonyl)benzylidene)-5-fluoro-2-methyl-1H-inden-3-yl)-N-methylacetamide
  参考文献：
  名称：

  新舒林酸类似物的合成，药理学评价和对接研究

  摘要：

  本文描述了一系列新的舒林酸类似物的合成，药理学评价和对接研究。总体而言，设计的化合物显示出良好的体内抗伤害感受活性和令人满意的抗炎特性。与COX-1 / COX-2的灵活分子对接已显示出所设计化合物的推定结合模式，而基于Lipinski的5条法则对细胞通透性的理论评估有助于理化生物学结果。

  DOI：

  10.1016/j.ejmech.2008.11.012

文献信息

• Novel target protein of anticancer agent and novel anticancer agent (spnal) corresponding thereto
  申请人：Tanaka Akito

  公开号：US20070082955A1

  公开（公告）日：2007-04-12

  The present invention provides a pharmaceutical composition containing, as an active ingredient, a compound that specifically binds to KSRP or a functional fragment thereof, and a screening method for the compound. KSRP is a novel target protein for anticancer agents; a compound capable of regulating the expression and activity of such a protein and a pharmaceutical composition containing it are highly useful for proliferative diseases, particularly as anticancer agents. By providing the novel target protein, the mechanism behind the anticancer effect that has conventionally been unexplainable can be elucidated.
• NOVEL TARGET PROTEIN OF ANTICANCER AGENT AND NOVEL ANTICANCER AGENT (SPNAL) CORRESPONDING THERETO
  申请人：Tanaka Akito

  公开号：US20110189789A1

  公开（公告）日：2011-08-04

  The present invention provides a pharmaceutical composition containing, as an active ingredient, a compound that specifically binds to KSRP or a functional fragment thereof, and a screening method for the compound. KSRP is a novel target protein for anticancer agents; a compound capable of regulating the expression and activity of such a protein and a pharmaceutical composition containing it are highly useful for proliferative diseases, particularly as anticancer agents. By providing the novel target protein, the mechanism behind the anticancer effect that has conventionally been unexplainable can be elucidated.
• US7659426B2
  申请人：——

  公开号：US7659426B2

  公开（公告）日：2010-02-09
• Synthesis, pharmacological evaluation and docking studies of new sulindac analogues
  作者：Nelilma C. Romeiro、Ramon D.F. Leite、Lidia M. Lima、Suzana V.S. Cardozo、Ana L.P. de Miranda、Carlos A.M. Fraga、Eliezer J. Barreiro

  DOI：10.1016/j.ejmech.2008.11.012

  日期：2009.5

  This paper describes the synthesis, pharmacological evaluation and docking studies of a series of new sulindac analogues. Overall, the designed compounds revealed good, in vivo, antinociceptive activity and satisfactory anti-inflammatory profile. Flexible molecular docking with COX-1/COX-2 has shown putative binding modes of the designed compounds while the theoretical evaluation of cell permeability based

  本文描述了一系列新的舒林酸类似物的合成，药理学评价和对接研究。总体而言，设计的化合物显示出良好的体内抗伤害感受活性和令人满意的抗炎特性。与COX-1 / COX-2的灵活分子对接已显示出所设计化合物的推定结合模式，而基于Lipinski的5条法则对细胞通透性的理论评估有助于理化生物学结果。