(3-oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetic acid p-phenetidide | 109599-95-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻嗪类
• 英文名称: (3-oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetic acid p-phenetidide
• 英文别名: (3-Oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-essigsaeure-p-phenetidid；N-(4-Ethoxyphenyl)-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetamide；N-(4-ethoxyphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
• CAS: 109599-95-3
• 化学式: C₁₈H₁₈N₂O₃S
• 分子量: 342.419
• InChiKey: XIVBMYDTNXTQBA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  24
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  92.7
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 吡啶 、 苯磺酰氯 作用下， 生成 (3-oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-acetic acid p-phenetidide
  参考文献：
  名称：

  A New Synthesis of Some 2-Substituted-3,4-dihydro-3-oxo-1,4,2-benzothiazine Derivatives

  摘要：

  DOI：

  10.1021/ja01516a050

文献信息

• IDENTIFICATION AND USE OF SMALL MOLECULES TO MODULATE TRANSCRIPTION FACTOR FUNCTION AND TO TREAT TRANSCRIPTION FACTOR ASSOCIATED DISEASES
  申请人：Oettgen Peter

  公开号：US20110071142A1

  公开（公告）日：2011-03-24

  The present invention relates to methods of identifying small molecule candidate agents capable of modulating transcription factor function such that the function/expression of a target transcription factor and/or proteins downstream of this target protein comprises the screening of small molecule libraries using in silico high throughput docking for candidate small molecules/agents that are selectively identified for their ability to target and disrupt the transcription factor-DNA interface through unique transcription factor and/or DNA descriptors that are defined within a pharmacophore, and then testing/evaluating the candidate agents identified above through one or more in vitro assays for their ability to modulate transcription factor function including expression of this target protein and/or proteins that are downstream of the target transcription factor. The present invention also relates to various compounds described herein (e.g., a compound of Formula XI), their pharmaceutically acceptable salts and to methods of using said compounds as described herein.