3-[6-(2-Chloro-phenylamino)-1H-indazol-3-yl]-5-(4-dimethylamino-butyrylamino)-benzoic acid methyl ester | 869844-66-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• 英文名称: 3-[6-(2-Chloro-phenylamino)-1H-indazol-3-yl]-5-(4-dimethylamino-butyrylamino)-benzoic acid methyl ester
• CAS: 869844-66-6
• 化学式: C₂₇H₂₈ClN₅O₃
• 分子量: 506.004
• InChiKey: OWNNXWZILLUJAD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.69
• 重原子数：
  36.0
• 可旋转键数：
  9.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  99.35
• 氢给体数：
  3.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  3-[6-(2-Chloro-phenylamino)-1H-indazol-3-yl]-5-(4-dimethylamino-butyrylamino)-benzoic acid methyl ester 在 lithium hydroxide 作用下， 以 四氢呋喃 为溶剂， 以72%的产率得到3-[6-(2-Chloro-phenylamino)-1H-indazol-3-yl]-5-(4-dimethylamino-butyrylamino)-benzoic acid
  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-[6-Amino-1-(2-trimethylsilanyl-ethoxymethyl)-1H-indazol-3-yl]-5-(4-dimethylamino-butyrylamino)-benzoic acid methyl ester 在 palladium diacetate 、 四丁基氟化铵 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 作用下， 生成 3-[6-(2-Chloro-phenylamino)-1H-indazol-3-yl]-5-(4-dimethylamino-butyrylamino)-benzoic acid methyl 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