2-(6-Fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)acetic acid | 885526-71-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并二恶烷
• 英文名称: 2-(6-Fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)acetic acid
• 英文别名: 2-(6-fluoro-4H-1,3-benzodioxin-8-yl)acetic acid
• CAS: 885526-71-6
• 化学式: C₁₀H₉FO₄
• mdl: MFCD08271841
• 分子量: 212.177
• InChiKey: SKMRQOAUOJOYIN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  55.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-胺噻吩-3-羰基胺 、 2-(6-Fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)acetic acid 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 以33%的产率得到2-(2-(6-fluoro-4H-benzo[d][1,3]dioxin-8-yl)acetamido)thiophene-3-carboxamide
  参考文献：
  名称：

  Design, synthesis, and structure–activity relationship studies of thiophene-3-carboxamide derivatives as dual inhibitors of the c-Jun N-terminal kinase

  摘要：

  We report comprehensive structure-activity relationship studies on a novel series of c-Jun N-terminal kinase (JNK) inhibitors. Intriguingly, the compounds have a dual inhibitory activity by functioning as both ATP and JIP mimetics, possibly by binding to both the ATP binding site and to the docking site of the kinase. Several of such novel compounds display potent JNK inhibitory profiles both in vitro and in cell. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.03.017

文献信息

• Therapeutic compounds
  申请人：Gilead Sciences, Inc.

  公开号：US10202353B2

  公开（公告）日：2019-02-12

  Compounds of Formula I, or salts thereof, are disclosed. Also disclosed are pharmaceutical compositions comprising a compound of Formula I, processes for preparing compounds of Formula I, intermediates useful for preparing compounds of Formula I and therapeutic, methods for treating a Retroviridae viral infection, in particular infection caused by the HIV virus.

  公开了式 I 化合物或其盐类。还公开了包含式 I 化合物的药物组合物、制备式 I 化合物的工艺、用于制备式 I 化合物的中间体以及治疗逆转录病毒科病毒感染（尤其是由 HIV 病毒引起的感染）的方法。
• THERAPEUTIC COMPOUNDS
  申请人：Gilead Sciences, Inc..

  公开号：US20160368881A1

  公开（公告）日：2016-12-22

  Compounds of Formula I: or salts thereof are disclosed. Also disclosed are pharmaceutical compositions comprising a compound of Formula I, processes for preparing compounds of Formula I, intermediates useful for preparing compounds of Formula I and therapeutic, methods for treating a Retroviridae viral infection, in particular infection caused by the HIV virus.
• Design, synthesis, and structure–activity relationship studies of thiophene-3-carboxamide derivatives as dual inhibitors of the c-Jun N-terminal kinase
  作者：Surya K. De、Elisa Barile、Vida Chen、John L. Stebbins、Jason F. Cellitti、Thomas Machleidt、Coby B. Carlson、Li Yang、Russell Dahl、Maurizio Pellecchia

  DOI：10.1016/j.bmc.2011.03.017

  日期：2011.4

  We report comprehensive structure-activity relationship studies on a novel series of c-Jun N-terminal kinase (JNK) inhibitors. Intriguingly, the compounds have a dual inhibitory activity by functioning as both ATP and JIP mimetics, possibly by binding to both the ATP binding site and to the docking site of the kinase. Several of such novel compounds display potent JNK inhibitory profiles both in vitro and in cell. (C) 2011 Elsevier Ltd. All rights reserved.