tert-butyl 4-(3-(4-cyanophenoxy)propyl)piperazine-1-carboxylate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: tert-butyl 4-(3-(4-cyanophenoxy)propyl)piperazine-1-carboxylate
• 英文别名: tert-butyl 4-(3-(4'-cyanophenoxy)propyl)-1-piperazinecarboxylate；Tert-butyl 4-[3-(4-cyanophenoxy)propyl]piperazine-1-carboxylate
• 化学式: C₁₉H₂₇N₃O₃
• 分子量: 345.442
• InChiKey: WGIQJGXPBDBCET-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  25
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  65.8
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  tert-butyl 4-(3-(4-cyanophenoxy)propyl)piperazine-1-carboxylate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 10.0h， 以95%的产率得到4-(3-(piperazin-1-yl)propoxy)benzonitrile
  参考文献：
  名称：

  Design and synthesis of benzylpiperidine inhibitors targeting the menin–MLL1 interface

  摘要：

  Menin is an essential oncogenic cofactor for mixed lineage leukemia (MLL)-mediated leukemogenesis, functioning through its direct interaction with MLL1 protein. Therefore, targeting the menin-MLL1 protein-protein interface represents a promising strategy to block MLL-mediated leukemogenesis. On the basis of co-crystal structure analysis, starting from thienopyrimidine chemotype, we have investigated the detailed structure-activity relationship of the piperazinyl-dihydrothiazole moiety. Several compounds were found with potent inhibitory activity against menin and better activities in cell-based experiments than MI-2-2. Molecular docking analysis revealed a less explored subpocket, which could be used for the design of new menin-MLL1 inhibitors. (C) 2016 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2016.07.074
• 作为产物：
  描述：

  1-氯-3-碘丙烷 、 4-羟基苯甲腈 、 N-Boc-哌嗪 在 potassium carbonate 、 sodium iodide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 以94%的产率得到tert-butyl 4-(3-(4-cyanophenoxy)propyl)piperazine-1-carboxylate
  参考文献：
  名称：

  Design and synthesis of benzylpiperidine inhibitors targeting the menin–MLL1 interface

  摘要：

  Menin is an essential oncogenic cofactor for mixed lineage leukemia (MLL)-mediated leukemogenesis, functioning through its direct interaction with MLL1 protein. Therefore, targeting the menin-MLL1 protein-protein interface represents a promising strategy to block MLL-mediated leukemogenesis. On the basis of co-crystal structure analysis, starting from thienopyrimidine chemotype, we have investigated the detailed structure-activity relationship of the piperazinyl-dihydrothiazole moiety. Several compounds were found with potent inhibitory activity against menin and better activities in cell-based experiments than MI-2-2. Molecular docking analysis revealed a less explored subpocket, which could be used for the design of new menin-MLL1 inhibitors. (C) 2016 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2016.07.074

文献信息

• Cyclic and bicyclic diamino histamine-3 receptor antagonists
  申请人：——

  公开号：US20010049367A1

  公开（公告）日：2001-12-06

  Compounds of formula (I) 1 compounds of formula (II) 2 compounds of formula (III) 3 and compounds of formula (IV) 4 or pharmaceutically acceptable salts thereof are useful as H 3 receptor antagonists. Processes to make the compounds and methods of treatment using the compounds are also disclosed.

  化合物的公式(I)1、公式(II)2、公式(III)3和公式(IV)4或其药学上可接受的盐被用作H3受体拮抗剂。还公开了制备这些化合物的方法以及使用这些化合物的治疗方法。
• US6559140B2
  申请人：——

  公开号：US6559140B2

  公开（公告）日：2003-05-06