1-[3-t-butyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea | 897368-51-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四氢异喹啉
• 英文名称: 1-[3-t-butyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
• 英文别名: 1-[3-t-butyl-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea；1-[5-tert-butyl-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrazol-3-yl]-3-(2,3-dichlorophenyl)urea
• CAS: 897368-51-3
• 化学式: C₂₃H₂₅Cl₂N₅O
• 分子量: 458.39
• InChiKey: QKVQIDLXOSAFJL-UHFFFAOYSA-N

物化性质

• 沸点：
  527.1±50.0 °C(predicted)
• 密度：
  1.36±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  31
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  71
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-[3-t-butyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea 、 N,N′-二-Boc-硫脲 在 三乙胺 、 mercury dichloride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.33h， 以45%的产率得到1-[3-t-butyl-1-(N,N'-(t-butyloxycarbonyl)-2-amidino-1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazol-5-yl]-3-(2,3-dichlorophenyl)-urea
  参考文献：
  名称：

  WO2006/71940

  摘要：

  公开号：
• 作为产物：
  描述：

  1-[3-t-butyl-1-(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazol-5-yl]-3-(2,3-di-chlorophenyl)urea 、 Lithium aluminium hydride 在 ice water 、 ice-salt 、 水 、 sodium hydroxide 、 四氢呋喃 作用下， 以 四氢呋喃 为溶剂， 反应 3.0h， 以to afford 1-[3-t-butyl-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea (80 mg, 70% yield)的产率得到1-[3-t-butyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
  参考文献：
  名称：

  ANTI-INFLAMMATORY MEDICAMENTS

  摘要：

  本发明提供了新型化合物及其使用方法，用于治疗炎症状况、过度增殖性疾病、癌症和以高血管化为特征的疾病。在一个优选实施例中，调节p38激酶蛋白、abl激酶蛋白、bcr-abl激酶蛋白、braf激酶蛋白、VEGFR激酶蛋白或PDGFR激酶蛋白的活化状态包括将该激酶蛋白与新型化合物接触的步骤。

  公开号：

  US20090312349A1

文献信息

• Enzyme modulators and treatments
  申请人：Flynn L. Daniel

  公开号：US20070078121A1

  公开（公告）日：2007-04-05

  Novel compounds and methods of using those compounds for the treatment of inflammatory conditions, immunological disorders, hyperproliferative diseases, cancer, and diseases characterized by hyper-vascularization are provided. In a preferred embodiment, modulation of the activation state of kinases, including p38 kinase protein, abl kinase protein, bcr-abl kinase protein, braf kinase protein, VEGFR kinase protein, or PDGFR kinase protein, comprises the step of contacting said kinase protein with the novel compounds.

  提供了新型化合物及其使用方法，用于治疗炎症性疾病、免疫性疾病、过度增生性疾病、癌症以及以高血管化为特征的疾病。在一种优选实施方式中，调节激酶的激活状态，包括p38激酶蛋白、abl激酶蛋白、bcr-abl激酶蛋白、braf激酶蛋白、VEGFR激酶蛋白或PDGFR激酶蛋白，包括将该激酶蛋白与新型化合物接触的步骤。
• ENZYME MODULATORS AND TREATMENTS
  申请人：Flynn L. Daniel

  公开号：US20080113967A1

  公开（公告）日：2008-05-15

  Novel compounds and methods of using those compounds for the treatment of inflammatory conditions, hyperproliferative diseases, cancer, and diseases characterized by hyper-vascularization are provided. In a preferred embodiment, modulation of the activation state of p38 kinase protein, abl kinase protein, ber-abl kinase protein, braf kinase protein, VEGFR kinase protein, or PDGFR kinase protein comprises the step of contacting said kinase protein with the novel compounds.

  本发明提供了新的化合物及其使用方法，用于治疗炎症状况、过度增殖性疾病、癌症和以高血管化为特征的疾病。在优选实施例中，调节p38激酶蛋白、abl激酶蛋白、ber-abl激酶蛋白、braf激酶蛋白、VEGFR激酶蛋白或PDGFR激酶蛋白的激活状态，包括将该激酶蛋白与新的化合物接触的步骤。
• Anti-inflammatory medicaments
  申请人：Flynn L. Daniel

  公开号：US20070191336A1

  公开（公告）日：2007-08-16

  Novel compounds and methods of using those compounds for the treatment of inflammatory conditions are provided. In a preferred embodiment, modulation of the activation state of p38 kinase protein comprises the step of contacting the kinase protein with the novel compounds.

  提供了治疗炎症状况的新化合物和使用这些化合物的方法。在一个优选实施例中，调节p38激酶蛋白的激活状态包括将激酶蛋白与新的化合物接触的步骤。
• MODULATION OF PROTEIN FUNCTIONALITIES
  申请人：Deciphera Pharmaceuticals, LLC.

  公开号：EP1907411A2

  公开（公告）日：2008-04-09
• Modulation of protein functionalities
  申请人：Flynn Daniel L.

  公开号：US20080220497A1

  公开（公告）日：2008-09-11

  New methods for the rational identification of molecules capable of interacting with specific naturally occurring proteins are provided, in order to yield new pharmacologically important compounds and treatment modalities. Broadly, the method comprises the steps of identifying a switch control ligand forming a part of a particular protein of interest, and also identifying a complemental switch control pocket forming a part of the protein and which interacts with said switch control ligand. The ligand interacts in vivo with the pocket to regulate the conformation and biological activity of the protein such that the protein assumes a first conformation and a first biological activity upon the ligand-pocket interaction, and assumes a second, different conformation and biological activity in the absence of the ligand-pocket interaction. Next, respective samples of said protein in the first and second conformations are provided, and these are screened against one or more candidate molecules by contacting the molecules and the samples. Thereupon, small molecules which bind with the protein at the region of the pocket maybe identified. Novel protein-modulator adducts and methods of altering protein activity are also provided.