2-(3-(3-(3,4-dimethoxyphenyl)-1-((1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl)oxy)propyl)phenoxy)acetic acid

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 直链 1,3-二芳基丙烷
• 英文名称: 2-(3-(3-(3,4-dimethoxyphenyl)-1-((1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl)oxy)propyl)phenoxy)acetic acid
• 英文别名: 2-Piperidinecarboxylic acid, 1-(3,3-dimethyl-1,2-dioxopentyl)-, 1-[3-(carboxymethoxy)phenyl]-3-(3,4-dimethoxyphenyl)propyl ester；2-[3-[3-(3,4-dimethoxyphenyl)-1-[1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]phenoxy]acetic acid
• 化学式: C₃₂H₄₁NO₉
• 分子量: 583.679
• InChiKey: CKUAMXWZIHXZJC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  42
• 可旋转键数：
  15
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  129
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  N-叔丁氧羰基-1,2-乙二胺 、 2-(3-(3-(3,4-dimethoxyphenyl)-1-((1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl)oxy)propyl)phenoxy)acetic acid 在 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 以24%的产率得到1-(3-(2-((2-aminoethyl)amino)-2-oxoethoxy)phenyl)-3-(3,4-dimethoxyphenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
  参考文献：
  名称：

  [EN] HIGH-THROUGHPUT METHOD TO RAPIDLY ADD CHEMICAL MOIETIES TO A SMALL MOLECULE LIBRARY
  [FR] PROCÉDÉ À HAUT RENDEMENT POUR AJOUTER RAPIDEMENT DES FRACTIONS CHIMIQUES À UNE BIBLIOTHÈQUE DE PETITES MOLÉCULES

  摘要：

  本文描述了用于目标识别、药物发现、化学库生产、高通量筛选、荧光物质偶联、化学发光物质偶联、接近诱导调节剂（例如，蛋白降解剂）/嵌合分子或其组合的有机化合物。这些化合物可以含有小分子基团，以识别它们的潜在靶点；异氰酸酯，光活化基团；化学基团，用于丰富和检测靶标-小分子基团相互作用；接近诱导调节剂元素；荧光物质；化学发光基团；或其组合。

  公开号：

  WO2022060459A1

文献信息

• SMALL MOLECULE PRINTING
  申请人：Barnes David W.

  公开号：US20090221433A1

  公开（公告）日：2009-09-03

  The present invention provides compositions and methods to facilitate the identification of compounds that are capable of interacting with a biological macromolecule of interest. In one aspect, a composition is provided that comprises an array of one or more types of chemical compounds attached to a solid support using isocyanate or isothiocyanate chemistry, wherein the density of the array of compounds is at least 1000 spots per cm 2 . In general, these inventive arrays are generated by: (1) providing a solid support, wherein said solid support is functionalized with an isocyanate or isothiocyanate moiety capable of interacting with a desired chemical compound to form a covalent attachment; (2) providing one or more solutions of one or more types of compounds to be attached to the solid support; (3) delivering said one or more types of compounds to the solid support; and (4) catalyzing the attachment of the compound to the solid support, whereby an array is formed and the array of compounds has a density of at least 1000 spots per cm 2 . In another aspect, the present invention provides methods for utilizing these arrays to identify small molecule partners for biological macromolecules of interest.
• US7390784B2
  申请人：——

  公开号：US7390784B2

  公开（公告）日：2008-06-24
• [EN] HIGH-THROUGHPUT METHOD TO RAPIDLY ADD CHEMICAL MOIETIES TO A SMALL MOLECULE LIBRARY<br/>[FR] PROCÉDÉ À HAUT RENDEMENT POUR AJOUTER RAPIDEMENT DES FRACTIONS CHIMIQUES À UNE BIBLIOTHÈQUE DE PETITES MOLÉCULES
  申请人：MASSACHUSETTS INST TECHNOLOGY

  公开号：WO2022060459A1

  公开（公告）日：2022-03-24

  Organic compounds for target identification, drug discovery, chemical library production, high-throughput screening, fluorophore conjugation, chemiluminescent compound conjugation, creation of proximity induced modulators (e.g., protein degraders)/chimeric molecules, or a combination thereof are described. The compounds can contain small molecule moieties for identification of their potential targets; an isocyanate, photoactivatable groups; chemical moieties for enrichment and detection of target-small molecule moiety interactions; proximity induced modulator element; fluorophores; chemiluminescent groups; or combinations thereof.

  本文描述了用于目标识别、药物发现、化学库生产、高通量筛选、荧光物质偶联、化学发光物质偶联、接近诱导调节剂（例如，蛋白降解剂）/嵌合分子或其组合的有机化合物。这些化合物可以含有小分子基团，以识别它们的潜在靶点；异氰酸酯，光活化基团；化学基团，用于丰富和检测靶标-小分子基团相互作用；接近诱导调节剂元素；荧光物质；化学发光基团；或其组合。