1h-Indazole-1-carboxylic acid,6-amino-3-phenyl-,1,1-dimethylethyl ester | 586330-20-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1h-Indazole-1-carboxylic acid,6-amino-3-phenyl-,1,1-dimethylethyl ester
• 英文别名: tert-butyl 6-amino-3-phenylindazole-1-carboxylate
• CAS: 586330-20-3
• 化学式: C₁₈H₁₉N₃O₂
• 分子量: 309.368
• InChiKey: RBYDEPOIPYYEDS-UHFFFAOYSA-N

物化性质

• 沸点：
  507.0±42.0 °C(Predicted)
• 密度：
  1.21±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  23
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  70.1
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1h-Indazole-1-carboxylic acid,6-amino-3-phenyl-,1,1-dimethylethyl ester 在 盐酸 、 palladium diacetate 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 作用下， 以 甲醇 、 乙醚 为溶剂， 生成 N,3-diphenyl-1H-indazol-6-amine
  参考文献：
  名称：

  Design and synthesis of 6-anilinoindazoles as selective inhibitors of c-Jun N-terminal kinase-3

  摘要：

  The structure-based design and synthesis of a new series of c-Jun N-terminal kinase-3 inhibitors with selectivity against JNK1 and p38alpha is reported. The novel series of substituted 6-anilinoindazoles were designed based on a combination of hits from high throughput screening and X-ray crystal structure information of the compounds crystallized into the JNK3 ATP binding active site.

  DOI：

  10.1016/j.bmcl.2005.06.083
• 作为产物：
  描述：

  3-碘-6-硝基-吲唑-1-羧酸叔丁酯 在 platinum(IV) oxide (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 氢气 作用下， 生成 1h-Indazole-1-carboxylic acid,6-amino-3-phenyl-,1,1-dimethylethyl ester
  参考文献：
  名称：

  Design and synthesis of 6-anilinoindazoles as selective inhibitors of c-Jun N-terminal kinase-3

  摘要：

  The structure-based design and synthesis of a new series of c-Jun N-terminal kinase-3 inhibitors with selectivity against JNK1 and p38alpha is reported. The novel series of substituted 6-anilinoindazoles were designed based on a combination of hits from high throughput screening and X-ray crystal structure information of the compounds crystallized into the JNK3 ATP binding active site.

  DOI：

  10.1016/j.bmcl.2005.06.083

文献信息

• Therapeutic substituted indazole derivatives
  申请人：Malmstrom Jonas

  公开号：US20050113370A1

  公开（公告）日：2005-05-26

  The invention provides a compound of Formula I Formula I wherein R 1 is aryl or heteroaryl each of which is optionally substituted with one or more of the following R 3 , —OR 3 , —OCOR 3 , —COOR 3 , —COR 3 , —CONR 3 R 4 , —NHCOR 3 , —NR 3 R 4 , —NHSO 2 R 3 , —S 2 R 3 , —SO 2 NR 3 R 4 , —SR 3 , CN, halogeno or NO 2 ; R 2 is NO 2 , NH 2 , —NR 5 R 6 or —NR 6 R 7 ; as a free base or a pharmaceutically acceptable salt, solvate or solvate of salt thereof, a process for their preparation, pharmaceutical formulations containing said compounds and to the use of said compounds in therapy.

  该发明提供了一种公式I的化合物，其中R1是芳基或杂环芳基，可选择地取代为以下一种或多种：R3，—OR3，—OCOR3，—COOR3，—COR3，—CONR3R4，—NHCOR3，—NR3R4，—NHSO2R3，—S2R3，—SO2NR3R4，—SR3，CN，卤素或NO2；R2是 ，NH2，—NR5R6或—NR6R7；作为自由碱基或药学上可接受的盐、溶剂或其盐的溶剂，还提供了制备这些化合物的方法、含有该化合物的制药配方以及该化合物在治疗中的使用。
• THERAPEUTIC SUBSTITUTED INDAZOLE DERIVATIVES
  申请人：AstraZeneca AB

  公开号：EP1476432A1

  公开（公告）日：2004-11-17
• [EN] THERAPEUTIC SUBSTITUTED INDAZOLE DERIVATIVES<br/>[FR] DERIVES D'INDAZOLE THERAPEUTIQUES A SUBSTITUTION
  申请人：ASTRAZENECA AB

  公开号：WO2003068754A1

  公开（公告）日：2003-08-21

  The invention provides a compound of Formula I Formula I wherein R1 is aryl or heteroaryl each of which is optionally substituted with one or more of the following R3, -OR3, -OCOR3, -COOR3, -COR3, -CONR3R4, -NHCOR3, -NR3R4, -NHSO2R3, -SO2R3, -SO2NR3R4, -SR3, CN, halogeno or NO2; R2 is NO2, NH2, -NR5R6 or -NR6R7; as a free base or a pharmaceutically acceptable salt, solvate or solvate of salt thereof, a process for their preparation, pharmaceutical formulations containing said compounds and to the use of said compounds in therapy.