1-(4-(4--methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)guanidine | 551919-99-4

• 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: 1-(4-(4--methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)guanidine
• 英文别名: 2-[4-(4-Methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]guanidine
• CAS: 551919-99-4
• 化学式: C₁₃H₁₈F₃N₅
• 分子量: 301.315
• InChiKey: VIAYDFPWMKUHDL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  21
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  70.9
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1-(4-(4--methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)guanidine 、 3 - （二甲氨基）- 1 -苯基 -2-丙烯-1-酮 在 potassium carbonate 作用下， 以 正丁醇 为溶剂， 反应 1.0h， 以85%的产率得到N-(4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-4-phenylpyrimidin-2-amine
  参考文献：
  名称：

  使用结构引导药物化学降低细菌激酶抑制剂毒性的工程选择性

  摘要：

  结核病是一个主要的全球公共卫生问题，需要新药来对抗这种疾病的典型形式和日益常见的耐药形式。基本结核激酶 PknB 是一个有吸引力的药物开发目标，因为它在几个关键的信号级联中具有核心重要性。激酶抑制剂开发的一个主要障碍是降低宿主细胞中非特异性激酶活性导致的毒性。这里从命中氨基嘧啶1开发了一类新的 PknB 抑制剂(GW779439X)，最初是为人类CDK4设计的，但由于毒性高、特异性低而未能在临床上取得进展。用取代的吡啶或苯基头基取代原始命中的吡唑并哒嗪头基导致 Cdk 活性降低，特异性比人类激酶组提高 3 倍，同时保持 PknB 活性。这也提高了 THP-1 细胞和斑马鱼的微生物活性并降低了毒性。

  DOI：

  10.1021/acsmedchemlett.0c00580

文献信息

• [EN] PYRAZOLO-QUINAZOLINE DERIVATIVES,PROCESS FOR THEIR PREPARATION AND THEIR USE AS KINASE INHIBITORS<br/>[FR] DERIVES DE PYRAZOLO-QUINAZOLINE, PROCEDE DE PREPARATION ASSOCIE ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE KINASE
  申请人：PHARMACIA ITALIA SPA

  公开号：WO2004104007A1

  公开（公告）日：2004-12-02

  Pyrazolo-quinazoline derivatives of formula (Ia) or (Ib) as defined in the specification, and pharmaceutically acceptable salts thereof, process for their preparation and pharmaceutical compositions comprising them are disclosed; the compounds of the invention may be useful, in therapy, in the treatment of diseases associated with a disregulated protein kinase activity, like cancer.

  公开了配方(Ia)或(Ib)中定义的吡唑喹唑啉衍生物及其药用盐，其制备方法以及包含它们的药物组合物；本发明的化合物可能在治疗中对与异常蛋白激酶活性相关的疾病，如癌症，具有用处。
• [EN] PYRADAZINE COMPOUNDS AS GSK-3 INHIBITORS<br/>[FR] COMPOSES DE PYRADAZINE UTILES COMME INHIBITEURS DE GSK-3
  申请人：SMITHKLINE BEECHAM CORP

  公开号：WO2004035588A1

  公开（公告）日：2004-04-29

  The present invention relates generally to inhibitors of the kinases, such as GSK3, and more particularly to fused pyradazine compounds according to formula (I) and methods of their use.

  本发明通常涉及激酶抑制剂，如GSK3，更具体地涉及根据式(I)的融合吡啶并嘧啶化合物及其使用方法。
• Pyrazolo-Quinazoline Derivatives, Process for Their Preparation and Their Use as Kinase Inhibitors
  申请人：Traquandi Gabriella

  公开号：US20090124605A1

  公开（公告）日：2009-05-14

  Pyrazolo-quinazoline derivatives of formula (Ia) or (Ib) as defined in the specification, and pharmaceutically acceptable salts thereof, process for their preparation and pharmaceutical compositions comprising them are disclosed; the compounds of the invention may be useful, in therapy, in the treatment of diseases associated with a disregulated protein kinase activity, like cancer.

  本发明公开了式(Ia)或(Ib)的吡唑喹唑啉衍生物及其药学上可接受的盐，以及其制备方法和包含它们的制药组合物；本发明的化合物在治疗与蛋白激酶活性失调有关的疾病，如癌症中可能有用。
• Pyrazolo-quinazoline derivatives, process for their preparation and their use as kinase inhibitors
  申请人：Traquandi Gabriella

  公开号：US20070185143A1

  公开（公告）日：2007-08-09

  Pyrazolo-quinazoline derivatives of formula (Ia) or (Ib) as defined in the specification, and pharmaceutically acceptable salts thereof, process for their preparation and pharmaceutical compositions comprising them are disclosed; the compounds of the invention maybe useful in therapy, in the treatment of diseases associated with a disregulated protein kinase activity, like cancer”.

  本发明公开了公式（Ia）或（Ib）中定义的吡唑并[3,4-d]喹唑啉衍生物及其药学上可接受的盐，其制备方法和包含它们的制药组合物；本发明中的化合物可能在治疗中有用，用于治疗与蛋白激酶活性失调有关的疾病，如癌症。
• PYRAZOLO-QUINAZOLINE DERIVATIVES, PROCESS FOR THEIR PREPARATION AND THEIR USE AS KINASE INHIBITORS
  申请人：Traquandi Gabriella

  公开号：US20130338148A1

  公开（公告）日：2013-12-19

  Pyrazolo-quinazoline derivatives of formula (Ia) or (Ib) as defined in the specification, and pharmaceutically acceptable salts thereof, process for their preparation and pharmaceutical compositions comprising them are disclosed; the compounds of the invention may be useful, in therapy, in the treatment of diseases associated with a disregulated protein kinase activity, like cancer.

  本发明揭示了式(Ia)或(Ib)的吡唑并喹唑啉衍生物及其药学上可接受的盐，以及它们的制备方法和包含它们的制药组合物；本发明的化合物可能在治疗与蛋白激酶活性失调相关的疾病，如癌症方面有用。