3-碘-6-硝基-吲唑-1-羧酸叔丁酯 | 586330-18-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• 中文名称: 3-碘-6-硝基-吲唑-1-羧酸叔丁酯
• 英文名称: tert-butyl 3-iodo-6-nitro-1H-indazole-1-carboxylate
• 英文别名: 3-iodo-6-nitro-indazole-1-carboxylic acid tert-butyl ester；tert-butyl 3-iodo-6-nitroindazole-1-carboxylate
• CAS: 586330-18-9
• 化学式: C₁₂H₁₂IN₃O₄
• 分子量: 389.149
• InChiKey: LDINLYRPDJPXTG-UHFFFAOYSA-N

物化性质

• 沸点：
  471.8±48.0 °C(Predicted)
• 密度：
  1.81±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  89.9
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 储存条件：
  存放在2-8°C环境中，需要密封并保持干燥。

反应信息

• 作为反应物：
  描述：

  3-碘-6-硝基-吲唑-1-羧酸叔丁酯 在 platinum(IV) oxide 盐酸 、 palladium diacetate 、 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 氢气 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 作用下， 以 甲醇 、 乙醚 为溶剂， 生成 (2-Chloro-phenyl)-(3-phenyl-1H-indazol-6-yl)-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：

  6-硝基吲唑 在 4-二甲氨基吡啶 、 氢氧化钾 、 碘 、 三乙胺 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 生成 3-碘-6-硝基-吲唑-1-羧酸叔丁酯
  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

• [EN] AMINE-LINKED C3-GLUTARIMIDE DEGRONIMERS FOR TARGET PROTEIN DEGRADATION<br/>[FR] DÉGRONIMÈRES DE C3-GLUTARIMIDE LIÉS À UNE AMINE POUR LA DÉGRADATION DE PROTÉINES CIBLES
  申请人：C4 THERAPEUTICS INC

  公开号：WO2017197051A1

  公开（公告）日：2017-11-16

  This invention provides amine-linked C3-glutarimide Degronimers and Degrons for therapeutic applications as described further herein, and methods of use and compositions thereof as well as methods for their preparation.

  这项发明提供了胺连接的C3-戊二酰亚胺Degronimers和Degrons，用于治疗应用，如本文进一步描述的，以及它们的使用方法、组合物以及它们的制备方法。
• p38 MAP kinase inhibitors and methods for using the same
  申请人：Gabriel Tobias

  公开号：US20070049633A1

  公开（公告）日：2007-03-01

  Compounds of formula Ia or Ib: wherein X and Y are nitrogen or CR e , and R 1 , R 2 , R 3 , R 4 and R 5 are as defined herein. Also disclosed are methods of making the subject compounds and methods of using the compounds for treatment of p38-mediated diseases.

  公式Ia或Ib的化合物：其中X和Y是氮或CRe，R1、R2、R3、R4和R5如本文所定义。还揭示了制备所述化合物的方法以及使用该化合物治疗p38介导的疾病的方法。
• 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NO2，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。
• Optimisation of ITK inhibitors through successive iterative design cycles
  作者：Matthias Herdemann、Alexander Weber、Jérôme Jonveaux、Frank Schwoebel、Michael Stoeck、Isabelle Heit

  DOI：10.1016/j.bmcl.2011.01.035

  日期：2011.3

  Based on a hit cluster of compounds inhibiting interleukin-2 inducible T-cell kinase (ITK) in the submicromolar range a series of ITK inhibitor libraries were synthesized. Through iterative design cycles including kinase crystal structure information, indolylindazole libraries were identified which showed low nanomolar activity in enzymatic and cellular assays. The potential of these novel lead series was confirmed through in vivo tests in an anti-CD3-IL2 mouse model. The intravenous administration of highly potent ITK inhibitor 11o resulted in dose-dependent, efficient suppression of IL-2. (C) 2011 Elsevier Ltd. All rights reserved.
• THERAPEUTIC SUBSTITUTED INDAZOLE DERIVATIVES
  申请人：AstraZeneca AB

  公开号：EP1476432A1

  公开（公告）日：2004-11-17