(4-(butylthio)-1-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-5-yl)phenylmethanone

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (4-(butylthio)-1-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-5-yl)phenylmethanone
• 英文别名: [4-Butylsulfanyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-5-yl]-phenylmethanone
• 化学式: C₂₅H₂₅N₃O₂S
• 分子量: 431.558
• InChiKey: XOLNNRRVBODDKW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  31
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  82.3
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  (4-(butylthio)-1-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-5-yl)phenylmethanone 在 三氟乙酸 作用下， 反应 2.5h， 生成 [4-(Butylthio)-1H-pyrazolo[3,4-b]pyridin-5-yl]phenylmethanone
  参考文献：
  名称：

  1H-Pyrazolo[3,4-b]pyridine Inhibitors of Cyclin-Dependent Kinases

  摘要：

  1H-Pyrazolo[3,4-b]pyridine 3 (SQ-67563) has been shown to be a potent, selective inhibitor of CDK1/CDK2 in vitro. In cells 3 acts as a cytotoxic agent with the ability to block cell cycle progression and/or induce apoptosis. The solid state structure of 3 bound to CDK2 shows 3 resides coincident with the ATP purine binding site and forms important H-bonding interactions with Leu83 on the protein backbone. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00034-9
• 作为产物：
  描述：

  1-[(4-甲氧基苯基)甲基]-1H-吡唑-5-胺 在 三氯氧磷 作用下， 以 二氯甲烷 为溶剂， 反应 9.0h， 生成 (4-(butylthio)-1-[(4-methoxyphenyl)methyl]-1H-pyrazolo[3,4-b]pyridin-5-yl)phenylmethanone
  参考文献：
  名称：

  1H-Pyrazolo[3,4-b]pyridine Inhibitors of Cyclin-Dependent Kinases

  摘要：

  1H-Pyrazolo[3,4-b]pyridine 3 (SQ-67563) has been shown to be a potent, selective inhibitor of CDK1/CDK2 in vitro. In cells 3 acts as a cytotoxic agent with the ability to block cell cycle progression and/or induce apoptosis. The solid state structure of 3 bound to CDK2 shows 3 resides coincident with the ATP purine binding site and forms important H-bonding interactions with Leu83 on the protein backbone. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00034-9

文献信息

• USE OF PYRAZOLO [3,4-b] PYRIDINE AS CYCLIN DEPENDANT KINASE INHIBITORS
  申请人：Bristol-Myers Squibb Company

  公开号：EP1043998B1

  公开（公告）日：2007-03-07
• US6107305A
  申请人：——

  公开号：US6107305A

  公开（公告）日：2000-08-22
• 1H-Pyrazolo[3,4-b]pyridine Inhibitors of Cyclin-Dependent Kinases
  作者：Raj N. Misra、David B. Rawlins、Hai-yun Xiao、Weifang Shan、Isia Bursuker、Kristin A. Kellar、Janet G. Mulheron、John S. Sack、John S. Tokarski、S.David Kimball、Kevin R. Webster

  DOI：10.1016/s0960-894x(03)00034-9

  日期：2003.3

  1H-Pyrazolo[3,4-b]pyridine 3 (SQ-67563) has been shown to be a potent, selective inhibitor of CDK1/CDK2 in vitro. In cells 3 acts as a cytotoxic agent with the ability to block cell cycle progression and/or induce apoptosis. The solid state structure of 3 bound to CDK2 shows 3 resides coincident with the ATP purine binding site and forms important H-bonding interactions with Leu83 on the protein backbone. (C) 2003 Elsevier Science Ltd. All rights reserved.