1-(2,4-dichloro-benzyl)-1H-pyrazolo[3,4-b]pyridin-6-ol | 936025-40-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡唑并吡啶类
• 英文名称: 1-(2,4-dichloro-benzyl)-1H-pyrazolo[3,4-b]pyridin-6-ol
• CAS: 936025-40-0
• 化学式: C₁₃H₉Cl₂N₃O
• 分子量: 294.14
• InChiKey: VIFCXBOMPNBECT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.49
• 重原子数：
  19.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  50.94
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  1-(2,4-dichloro-benzyl)-1H-pyrazolo[3,4-b]pyridin-6-ol 在 N-甲基吡咯烷酮 、 三氯氧磷 作用下， 生成 1-(2,4-dichlorobenzyl)-N-(5-(diethylamino)pentan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-amine
  参考文献：
  名称：

  Core exploration in optimization of chemokine receptor CCR4 antagonists

  摘要：

  The design, synthesis, and SAR studies of 'core' variations led to identification of novel, selective, and potent small molecule antagonist (22) of the CC chemokine receptor-4 (CCR4) with improved in vitro activity and liability profile. Compound 22 was efficacious in a murine allergic inflammation model (ED50 similar to 10 mg/kg). (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.10.091
• 作为产物：
  描述：

  2,4-二氯苯甲醛 在 palladium on activated charcoal 氢气 、 溶剂黄146 作用下， 生成 1-(2,4-dichloro-benzyl)-1H-pyrazolo[3,4-b]pyridin-6-ol
  参考文献：
  名称：

  Core exploration in optimization of chemokine receptor CCR4 antagonists

  摘要：

  The design, synthesis, and SAR studies of 'core' variations led to identification of novel, selective, and potent small molecule antagonist (22) of the CC chemokine receptor-4 (CCR4) with improved in vitro activity and liability profile. Compound 22 was efficacious in a murine allergic inflammation model (ED50 similar to 10 mg/kg). (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.10.091