methyl 2-(2,6-dibromophenyl)acetate

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: methyl 2-(2,6-dibromophenyl)acetate
• 英文别名: Methyl 2-(2,6-dibromophenyl)acetate
• 化学式: C₉H₈Br₂O₂
• 分子量: 307.969
• InChiKey: ROHBEBZYLHLOKS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  methyl 2-(2,6-dibromophenyl)acetate 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 potassium phosphate 、 水 、 sodium hydroxide 作用下， 以 1,4-二氧六环 、 甲醇 为溶剂， 反应 52.0h， 生成 2-(2,6-dicyclopropylphenyl)acetic acid
  参考文献：
  名称：

  [EN] COMPOUNDS AND COMPOSITIONS FOR TREATING CONDITIONS ASSOCIATED WITH NLRP ACTIVITY
  [FR] COMPOSÉS ET COMPOSITIONS POUR TRAITER DES ÉTATS ASSOCIÉS À L'ACTIVITÉ D'UN NLRP

  摘要：

  在一个方面，公式A的化合物，或其药用可接受盐，被描述为（公式A）或其药用可接受盐，其中在公式A中显示的变量可以如本文中的任何地方所定义。

  公开号：

  WO2020086728A1
• 作为产物：
  描述：

  2,6-二溴苯乙酸 在 氯化亚砜 作用下， 以 甲醇 为溶剂， 反应 3.0h， 以86%的产率得到methyl 2-(2,6-dibromophenyl)acetate
  参考文献：
  名称：

  [EN] COMPOUNDS AND COMPOSITIONS FOR TREATING CONDITIONS ASSOCIATED WITH NLRP ACTIVITY
  [FR] COMPOSÉS ET COMPOSITIONS POUR TRAITER DES ÉTATS ASSOCIÉS À L'ACTIVITÉ D'UN NLRP

  摘要：

  在一个方面，公式A的化合物，或其药用可接受盐，被描述为（公式A）或其药用可接受盐，其中在公式A中显示的变量可以如本文中的任何地方所定义。

  公开号：

  WO2020086728A1

文献信息

• Investigating molecular dynamics-guided lead optimization of EGFR inhibitors
  作者：Martin J. Lavecchia、Raimon Puig de la Bellacasa、José I. Borrell、Claudio N. Cavasotto

  DOI：10.1016/j.bmc.2015.12.046

  日期：2016.2

  The epidermal growth factor receptor (EGFR) is part of an extended family of proteins that together control aspects of cell growth and development, and thus a validated target for drug discovery. We explore in this work the suitability of a molecular dynamics-based end-point binding free energy protocol to estimate the relative affinities of a virtual combinatorial library designed around the EGFR model inhibitor 61} as a tool to guide chemical synthesis toward the most promising compounds. To investigate the validity of this approach, selected analogs including some with better and worse predicted affinities relative to 61} were synthesized, and their biological activity determined. To understand the binding determinants of the different analogs, hydrogen bonding and van der Waals contributions, and water molecule bridging in the EGFR-analog complexes were analyzed. The experimental validation was in good qualitative agreement with our theoretical calculations, while also a 6-dibromophenyl-substituted compound with enhanced inhibitory effect on EGFR compared to the reference ligand was obtained. (c) 2015 Elsevier Ltd. All rights reserved.
• COMPOUNDS AND COMPOSITIONS FOR TREATING CONDITIONS ASSOCIATED WITH NLRP ACTIVITY
  申请人：Novartis AG

  公开号：EP3445749B1

  公开（公告）日：2022-12-21
• THE COMPOUNDS AND COMPOSITIONS FOR TREATING CONDITIONS ASSOCIATED WITH NLRP ACTIVITY
  申请人：Novartis AG

  公开号：EP3880658A1

  公开（公告）日：2021-09-22
• [EN] COMPOUNDS AND COMPOSITIONS FOR TREATING CONDITIONS ASSOCIATED WITH NLRP ACTIVITY<br/>[FR] COMPOSÉS ET COMPOSITIONS DESTINÉS AU TRAITEMENT D'ÉTATS ASSOCIÉS À UNE ACTIVITÉ DE NLRP
  申请人：IFM THERAPEUTICS INC

  公开号：WO2017184604A1

  公开（公告）日：2017-10-26

  In one aspect, compounds of Formula A, or a pharmaceutically acceptable salt thereof, are featured, or a pharmaceutically acceptable salt thereof, wherein the variables shown in Formula A can be as defined anywhere herein.
• [EN] THE COMPOUNDS AND COMPOSITIONS FOR TREATING CONDITIONS ASSOCIATED WITH NLRP ACTIVITY<br/>[FR] COMPOSÉS ET COMPOSITIONS POUR LE TRAITEMENT D'ÉTATS PATHOLOGIQUES ASSOCIÉS À UNE ACTIVITÉ DE NLRP
  申请人：NOVARTIS INFLAMMASOME RES INC

  公开号：WO2020102574A1

  公开（公告）日：2020-05-22

  In one aspect, compounds of Formula AA, or a pharmaceutically acceptable salt thereof, are featured: Formula AA or a pharmaceutically acceptable salt thereof, wherein the variables shown in Formula A can be as defined anywhere herein.