对溴苄基溴-d6 | 229948-68-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 对溴苄基溴-d6
• 英文名称: p-bromobenzyl bromide-d6
• 英文别名: 4-Bromobenzyl-d6 Bromide；1-bromo-4-[bromo(dideuterio)methyl]-2,3,5,6-tetradeuteriobenzene
• CAS: 229948-68-9
• 化学式: C₇H₆Br₂
• 分子量: 255.885
• InChiKey: YLRBJYMANQKEAW-NVSFMWKBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  氘代甲苯 在 溴 、 N-溴代丁二酰亚胺(NBS) 作用下， 以 二氯甲烷 、 四氯化碳 为溶剂， 反应 32.5h， 生成 对溴苄基溴-d6
  参考文献：
  名称：

  Examining the Mechanism of Action of a Kinesin Inhibitor Using Stable Isotope Labeled Inhibitors for Cross-Linking (SILIC)

  摘要：

  It is difficult to determine a chemical inhibitor's binding site in multiprotein mixtures, particularly when high-resolution structural studies are not straightforward. Building upon previous research involving photo-cross-linking and the use of mixtures of stable isotopes, we report a method, Stable Isotope Labeled Inhibitors for Cross-linking (SILIC), for mapping a small molecule inhibitor's binding site in its target protein. In SILIC, structure-activity relationship data is used to design inhibitor analogues that incorporate a photo-cross-linking group along with either natural or 'heavy' stable isotopes. An equimolar mixture of these inhibitor analogues is cross-linked to the target protein to yield a robust signature for identifying inhibitor-modified peptide fragments in complex mass spectrometry data. As a proof of concept, we applied this approach to an ATP-competitive inhibitor of kinesin-5, a widely conserved motor protein required for cell division and an anticancer drug target. This analysis, along with mutagenesis studies, suggests that the inhibitor binds at an allosteric site in the motor protein.

  DOI：

  10.1021/ja204561q

文献信息

• [EN] DEUTERATED FILGOTINIB<br/>[FR] FILGOTINIB DEUTÉRÉ
  申请人：CONCERT PHARMACEUTICALS INC

  公开号：WO2016179207A1

  公开（公告）日：2016-11-10

  This invention relates to deuterated forms of filgotinib, and pharmaceutically acceptable salts thereof. This invention also provides compositions comprising a compound of this invention and the use of such compositions in methods of treating diseases and conditions that are beneficially treated by administering a JAK inhibitor.