1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxylic acid | 913375-90-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxylic acid
• 英文别名: 1-methyl-3-oxo-2-phenyl-5-pyridin-4-ylpyrazole-4-carboxylic acid
• CAS: 913375-90-3
• 化学式: C₁₆H₁₃N₃O₃
• 分子量: 295.298
• InChiKey: BKXRTQBGIYLOHL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  73.7
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxylic acid 、 4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluoroaniline 在 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 以22%的产率得到N-(4-(6,7-dimethoxyquinolin-4-yloxy)-3-fluorophenyl)-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide
  参考文献：
  名称：

  WO2006/116713

  摘要：

  公开号：
• 作为产物：
  描述：

  异烟酰乙酸乙酯 在 sodium chlorite 、 potassium dihydrogenphosphate 、 2-甲基-2-丁烯 、 溶剂黄146 、 三氯氧磷 作用下， 以 水 、 叔丁醇 为溶剂， 反应 14.03h， 生成 1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxylic acid
  参考文献：
  名称：

  WO2006/116713

  摘要：

  公开号：

文献信息

• Substituted amide derivatives and methods of use
  申请人：Kim Tae-Seong

  公开号：US20080312232A1

  公开（公告）日：2008-12-18

  Selected compounds are effective for prophylaxis and treatment of diseases, such as HGF mediated diseases. The invention encompasses novel compounds, analogs, prodrugs and pharmaceutically acceptable salts thereof, pharmaceutical compositions and methods for prophylaxis and treatment of diseases and other maladies or conditions involving, cancer and the like. The subject invention also relates to processes for making such compounds as well as to intermediates useful in such processes.

  所选化合物对于预防和治疗疾病，如HGF介导的疾病具有有效性。本发明涵盖了新型化合物、类似物、前药及其药学上可接受的盐、药物组合物和用于预防和治疗涉及癌症等疾病和其他疾病或状况的方法。本发明还涉及制备这些化合物的过程，以及在这些过程中有用的中间体。
• METHOD OF TREATING CANCER WITH SUBSTITUTED AMIDE DERIVATIVES
  申请人：KIM Tae-Seong

  公开号：US20120070413A1

  公开（公告）日：2012-03-22

  Selected compounds are effective for prophylaxis and treatment of diseases, such as HGF mediated diseases. The invention encompasses novel compounds, analogs, prodrugs and pharmaceutically acceptable salts thereof, pharmaceutical compositions and methods for prophylaxis and treatment of diseases and other maladies or conditions involving, cancer and the like. The subject invention also relates to processes for making such compounds as well as to intermediates useful in such processes.

  选定的化合物对于预防和治疗疾病，如HGF介导的疾病非常有效。本发明包括新颖的化合物、类似物、前药和其药学上可接受的盐、制药组合物以及用于预防和治疗涉及癌症等疾病和其他疾病或情况的方法。本发明还涉及制备这些化合物的过程以及在这些过程中有用的中间体。
• SUBSTITUTED AMIDE DERIVATIVES AND METHODS OF USE
  申请人：Kim Tae-Seong

  公开号：US20110118252A1

  公开（公告）日：2011-05-19

  Selected compounds are effective for prophylaxis and treatment of diseases, such as HGF mediated diseases. The invention encompasses novel compounds, analogs, prodrugs and pharmaceutically acceptable salts thereof, pharmaceutical compositions and methods for prophylaxis and treatment of diseases and other maladies or conditions involving, cancer and the like. The subject invention also relates to processes for making such compounds as well as to intermediates useful in such processes.

  选定的化合物对于预防和治疗疾病，如HGF介导的疾病具有有效性。该发明包括新型化合物、类似物、前药和其药学上可接受的盐、药物组合物以及预防和治疗癌症等疾病和其他疾病或状况的方法。本发明还涉及制备这些化合物的过程以及在这些过程中有用的中间体。
• Method of treating cancer with substituted amide derivatives
  申请人：Kim Tae-Seong

  公开号：US08685983B2

  公开（公告）日：2014-04-01

  Selected compounds are effective for prophylaxis and treatment of diseases, such as HGF mediated diseases. The invention encompasses novel compounds, analogs, prodrugs and pharmaceutically acceptable salts thereof, pharmaceutical compositions and methods for prophylaxis and treatment of diseases and other maladies or conditions involving, cancer and the like. The subject invention also relates to processes for making such compounds as well as to intermediates useful in such processes.

  所选化合物对于预防和治疗疾病，如HGF介导的疾病具有有效性。该发明涵盖了新颖的化合物、类似物、前药和其药学上可接受的盐、药物组合物以及用于预防和治疗包括癌症等疾病和其他疾病或病症的方法。该发明还涉及制备这些化合物的过程以及在这些过程中有用的中间体。
• Discovery of 1<i>H</i>-Pyrazol-3(2<i>H</i>)-ones as Potent and Selective Inhibitors of Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK)
  作者：Adrian L. Smith、Kristin L. Andrews、Holger Beckmann、Steven F. Bellon、Pedro J. Beltran、Shon Booker、Hao Chen、Young-Ah Chung、Noel D. D’Angelo、Jennifer Dao、Kenneth R. Dellamaggiore、Peter Jaeckel、Richard Kendall、Katja Labitzke、Alexander M. Long、Silvia Materna-Reichelt、Petia Mitchell、Mark H. Norman、David Powers、Mark Rose、Paul L. Shaffer、Michelle M. Wu、J. Russell Lipford

  DOI：10.1021/jm5017494

  日期：2015.2.12

  The structure-based design and optimization of a novel series of selective PERK inhibitors are described resulting in the identification of 44 as a potent, highly selective, and orally active tool compound suitable for PERK pathway biology exploration both in vitro and in vivo.