2-[(5-Bromo-2-thienyl)sulfonylamino]-5-phenoxy-benzoic acid | 1431382-13-6

• 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: 2-[(5-Bromo-2-thienyl)sulfonylamino]-5-phenoxy-benzoic acid
• 英文别名: 2-[(5-bromothiophen-2-yl)sulfonylamino]-5-phenoxybenzoic acid
• CAS: 1431382-13-6
• 化学式: C₁₇H₁₂BrNO₅S₂
• 分子量: 454.322
• InChiKey: HEEDSKVBXKNPEE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  26
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  129
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  Methyl 2-nitro-5-phenoxybenzoate 在 吡啶 、 10 wt% Pd(OH)2 on carbon 、 氢气 、 sodium hydroxide 作用下， 以 甲醇 、 二甲基亚砜 为溶剂， 20.0~50.0 ℃ 、101.33 kPa 条件下， 反应 24.5h， 生成 2-[(5-Bromo-2-thienyl)sulfonylamino]-5-phenoxy-benzoic acid
  参考文献：
  名称：

  Discovery of a novel series of non-nucleoside thumb pocket 2 HCV NS5B polymerase inhibitors

  摘要：

  A novel series of non-nucleoside thumb pocket 2 HCV NS5B polymerase inhibitors were derived from a fragment-based approach using information from X-ray crystallographic analysis of NS5B-inhibitor complexes and iterative rounds of parallel synthesis. Structure-based drug design strategies led to the discovery of potent sub-micromolar inhibitors 11a-c and 12a-c from a weak-binding fragment-like structure 1 as a starting point. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.02.110

文献信息

• Discovery of a novel series of non-nucleoside thumb pocket 2 HCV NS5B polymerase inhibitors
  作者：Timothy A. Stammers、René Coulombe、Jean Rancourt、Bounkham Thavonekham、Gulrez Fazal、Sylvie Goulet、Araz Jakalian、Dominic Wernic、Youla Tsantrizos、Marc-André Poupart、Michael Bös、Ginette McKercher、Louise Thauvette、George Kukolj、Pierre L. Beaulieu

  DOI：10.1016/j.bmcl.2013.02.110

  日期：2013.5

  A novel series of non-nucleoside thumb pocket 2 HCV NS5B polymerase inhibitors were derived from a fragment-based approach using information from X-ray crystallographic analysis of NS5B-inhibitor complexes and iterative rounds of parallel synthesis. Structure-based drug design strategies led to the discovery of potent sub-micromolar inhibitors 11a-c and 12a-c from a weak-binding fragment-like structure 1 as a starting point. (C) 2013 Elsevier Ltd. All rights reserved.