N-(3-azidopropyl)-4-(4-(6-(4-methylpiperazin-1-yl)-1H-benzo[d]imidazole-2-yl)phenoxy)butanamide | 1311982-87-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: N-(3-azidopropyl)-4-(4-(6-(4-methylpiperazin-1-yl)-1H-benzo[d]imidazole-2-yl)phenoxy)butanamide
• 英文别名: N-(3-Azidopropyl)-4-(4-(6-(4-methylpiperazin-1-yl)-1H-benzo[d]imidazol-2-yl)phenoxy)butanamide；N-(3-azidopropyl)-4-[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide
• CAS: 1311982-87-2
• 化学式: C₂₅H₃₂N₈O₂
• 分子量: 476.581
• InChiKey: AYUKLOVQGJKOBQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  35
• 可旋转键数：
  11
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  87.8
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  N-(3-azidopropyl)-4-(4-(6-(4-methylpiperazin-1-yl)-1H-benzo[d]imidazole-2-yl)phenoxy)butanamide 、 [510758-19-7]FAM炔烃，5-异构体 在 copper(II) sulfate 、 维生素 C 作用下， 以 甲醇 为溶剂， 反应 4.0h， 以70%的产率得到C₄₉H₄₇N₉O₈
  参考文献：
  名称：

  [EN] TRANSCRIPTOME-WIDE DESIGN OF SELECTIVE, BIOACTIVE SMALL MOLECULES TARGETING RNA
  [FR] CONCEPTION DANS LE TRANSCRIPTOME DE PETITES MOLÉCULES BIOACTIVES SÉLECTIVES CIBLANT L'ARN

  摘要：

  本文描述了用于识别与选定RNA结构特征（例如RNA次级结构）结合的小分子的方法和计算机系统。还描述了调节RNA功能和/或活性的化合物和组合物。

  公开号：

  WO2015021415A1
• 作为产物：
  描述：

  ethyl 4-(4-formylphenoxy)butyrate 在 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 、 potassium hydroxide 作用下， 以 乙醇 、 水 、 硝基苯 、 N,N-二甲基甲酰胺 为溶剂， 反应 84.5h， 生成 N-(3-azidopropyl)-4-(4-(6-(4-methylpiperazin-1-yl)-1H-benzo[d]imidazole-2-yl)phenoxy)butanamide
  参考文献：
  名称：

  Defining the RNA Internal Loops Preferred by Benzimidazole Derivatives via 2D Combinatorial Screening and Computational Analysis

  摘要：

  RNA is an important therapeutic target; however, RNA targets are generally underexploited due to a lack of understanding of the small molecules that bind RNA and the RNA motifs that bind small molecules. Herein, we describe the identification of the RNA internal loops derived from a 4096 member 3 x 3 nucleotide loop library that are the most specific and highest affinity binders to a series of four designer, druglike benzimidazoles. These studies establish a potentially general protocol to define the highest affinity and most specific RNA motif targets for heterocyclic small molecules. Such information could be used to target functionally important RNAs in genomic sequence.

  DOI：

  10.1021/ja200212b

文献信息

• TRANSCRIPTOME-WIDE DESIGN OF SELECTIVE, BIOACTIVE SMALL MOLECULES TARGETTING RNA
  申请人：The Scripps Research Institute

  公开号：EP3293292A1

  公开（公告）日：2018-03-14

  Methods and computer systems are described herein for identifying small molecules that bind to selected RNA structural features (e.g., to RNA secondary structures). Also described are compounds and compositions that modulate RNA function and/or activity.

  本文描述了识别与所选 RNA 结构特征（如 RNA 二级结构）结合的小分子的方法和计算机系统。还描述了调节 RNA 功能和/或活性的化合物和组合物。
• TRANSCRIPTOME-WIDE DESIGN OF SELECTIVE, BIOACTIVE SMALL MOLECULES TARGETING RNA
  申请人：The Scripps Research Institute

  公开号：US20160188791A1

  公开（公告）日：2016-06-30

  Methods and computer systems are described herein for identifying small molecules that bind to selected RNA structural features (e.g., to RNA secondary structures). Also described are compounds and compositions that modulate RNA function and/or activity.