4-((3,4-dichlorobenzyl)amino)butan-1-ol

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-((3,4-dichlorobenzyl)amino)butan-1-ol
• 英文别名: 4-[(3,4-Dichlorophenyl)methylamino]butan-1-ol
• 化学式: C₁₁H₁₅Cl₂NO
• 分子量: 248.152
• InChiKey: MDJIHNGSXMSJLB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  15
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  32.3
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  4-氨基-1-丁醇 、 3,4-二氯苯甲醛 在 三乙酰氧基硼氢化钠 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 21.0h， 以59%的产率得到4-((3,4-dichlorobenzyl)amino)butan-1-ol
  参考文献：
  名称：

  Novel non-ATP competitive small molecules targeting the CK2 α/β interface

  摘要：

  Increased CK2 levels are prevalent in many cancers. Combined with the critical role CK2 plays in many cell-signaling pathways, this makes it a prime target for down regulation to fight tumour growth. Herein, we report a fragment-based approach to inhibiting the interaction between CK2 alpha and CK2 beta at the alpha-beta interface of the holoenzyme. A fragment, CAM187, with an IC50 of 44 mu M and a molecular weight of only 257 gmol(-1) has been identified as the most promising compound. Importantly, the lead fragment only bound at the interface and was not observed in the ATP binding site of the protein when co-crystallised with CK2 alpha. The fragment-like molecules discovered in this study represent unique scaffolds to CK2 inhibition and leave room for further optimisation.

  DOI：

  10.1016/j.bmc.2018.05.011

文献信息

• INHIBITION OF TRNA SYNTHETASES AND THERAPEUTIC APPLICATIONS THEREOF
  申请人：Whitman Malcolm

  公开号：US20120058133A1

  公开（公告）日：2012-03-08

  The present invention provides novel methods for modulating Th 17-mediated immune responses using aminoacyl tRNA synthetase inhibitors. Inhibition of aminoacyl tRNA synthetase inhibitors activates an amino acid starvation response (AAR) and can produce beneficial therapeutic effects. In some embodiments, aminoacyl tRNA synthetase inhibitors are used to treat disorders such as autoimmune diseases, graft rejection, infections, fibrosis, and inflammatory diseases.
• Novel non-ATP competitive small molecules targeting the CK2 α/β interface
  作者：Paul Brear、Andrew North、Jessica Iegre、Kathy Hadje Georgiou、Alexandra Lubin、Laura Carro、William Green、Hannah F. Sore、Marko Hyvönen、David R. Spring

  DOI：10.1016/j.bmc.2018.05.011

  日期：2018.7

  Increased CK2 levels are prevalent in many cancers. Combined with the critical role CK2 plays in many cell-signaling pathways, this makes it a prime target for down regulation to fight tumour growth. Herein, we report a fragment-based approach to inhibiting the interaction between CK2 alpha and CK2 beta at the alpha-beta interface of the holoenzyme. A fragment, CAM187, with an IC50 of 44 mu M and a molecular weight of only 257 gmol(-1) has been identified as the most promising compound. Importantly, the lead fragment only bound at the interface and was not observed in the ATP binding site of the protein when co-crystallised with CK2 alpha. The fragment-like molecules discovered in this study represent unique scaffolds to CK2 inhibition and leave room for further optimisation.