2-chloro-N-(sulfolan-3-yl)-N-isobutylacetamide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 硫杂环戊烷
• 英文名称: 2-chloro-N-(sulfolan-3-yl)-N-isobutylacetamide
• 英文别名: 2-chloro-N-(1,1-dioxidotetrahydrothien-3-yl)-N-isobutylacetamide；2-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
• 化学式: C₁₀H₁₈ClNO₃S
• mdl: MFCD04617890
• 分子量: 267.777
• InChiKey: VSEHIJZDKSGPJT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  62.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  (1,1-Dioxothiolan-3-yl)-(2-methylpropyl)azanium;chloride 、 氯乙酰氯 在 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.5h， 以29.22 mg的产率得到2-chloro-N-(sulfolan-3-yl)-N-isobutylacetamide
  参考文献：
  名称：

  WO2020144695A5

  摘要：

  公开号：

  WO2020144695A5

文献信息

• MODULATORS OF PIN1 ACTIVITY AND USES THEREOF
  申请人：Yeda Research and Development Co. Ltd

  公开号：EP3908268A1

  公开（公告）日：2021-11-17
• [EN] MODULATORS OF PIN1 ACTIVITY AND USES THEREOF<br/>[FR] MODULATEURS DE L'ACTIVITÉ DE PIN1 ET UTILISATIONS CORRESPONDANTES
  申请人：YEDA RES & DEV

  公开号：WO2020144695A1

  公开（公告）日：2020-07-16

  Disclosed herein are compounds comprising an electrophilic moiety and rigid moiety for use in modulating an activity of Pin 1. The rigid moiety comprises at least one functional group that is capable of forming hydrogen bonds with hydrogen atoms, wherein the electrophilic moiety and the rigid moiety are arranged such that the electrophilic moiety is capable of covalently binding to the Cys 113 residue of Pint, and the rigid moiety is capable of forming hydrogen bonds with the Gin 131 and His 157 residues of Pint. Further disclosed are novel compounds having Formula Id: Wherein the dashed line, W, X, Y, Z, Ra-Rc, R1, R2, L1, L2 and n are as defined herein, and libraries comprising such compounds. Further disclosed are methods of identifying a compound capable of modulating an activity of Pin 1, by screening a library of compounds.