PCM-0102138 | 5612-41-9

• 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: PCM-0102138
• 英文别名: 2-chloro-N-(1,1-dioxothiolan-3-yl)acetamide
• CAS: 5612-41-9
• 化学式: C₆H₁₀ClNO₃S
• mdl: MFCD03965857
• 分子量: 211.669
• InChiKey: NMYROJFXBFTDBK-UHFFFAOYSA-N

物化性质

• 熔点：
  90-92 °C
• 沸点：
  525.0±50.0 °C(Predicted)
• 密度：
  1.44±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.3
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.833
• 拓扑面积：
  71.6
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090

文献信息

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

  公开号：US20210332024A1

  公开（公告）日：2021-10-28

  Disclosed herein are compounds comprising an electrophilic moiety and rigid moiety for use in modulating an activity of Pin1. 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 Cys113 residue of Pin1, and the rigid moiety is capable of forming hydrogen bonds with the Gln131 and His 157 residues of Pin1. Further disclosed are novel compounds having Formula Id: wherein the dashed line, W, X, Y, Z, Ra-Rc, R 1 , R 2 , L 1 , L 2 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 Pin1, by screening a library of compounds.