ethyl 5-(chlorocarbonyl)-6,6-dimethyl-3-(tetrahydro-2Hpyran-2-carboxamido)-5,6-dihydropyrrolo[3,4-c]pyrazole-2(4H)-carboxylate | 1041016-60-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并吡唑类
• 英文名称: ethyl 5-(chlorocarbonyl)-6,6-dimethyl-3-(tetrahydro-2Hpyran-2-carboxamido)-5,6-dihydropyrrolo[3,4-c]pyrazole-2(4H)-carboxylate
• 英文别名: ethyl 5-(chlorocarbonyl)-6,6-dimethyl-3-[(tetrahydro-2H-pyran-2-ylcarbonyl)amino]-5,6-dihydropyrrolo[3,4-c]pyrazole-2(4H)-carboxylate；ethyl 5-carbonochloridoyl-6,6-dimethyl-3-(oxane-2-carbonylamino)-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
• CAS: 1041016-60-7
• 化学式: C₁₇H₂₃ClN₄O₅
• 分子量: 398.846
• InChiKey: HQXKHDOVOLMOEP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  103
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  ethyl 5-(chlorocarbonyl)-6,6-dimethyl-3-(tetrahydro-2Hpyran-2-carboxamido)-5,6-dihydropyrrolo[3,4-c]pyrazole-2(4H)-carboxylate 、 (S)-2-二甲基氨基-1-苯基乙醇 在 potassium carbonate 作用下， 以 乙二醇二甲醚 为溶剂， 生成
  参考文献：
  名称：

  Discovery of Pyrroloaminopyrazoles as Novel PAK Inhibitors

  摘要：

  The P21-activated kinases (PAK) are emerging antitumor therapeutic targets. In this paper, we describe the discovery of potent PAK inhibitors guided by structure-based drug design. In addition, the efflux of the pyrrolopyrazole series was effectively reduced by applying multiple medicinal chemistry strategies, leading to a series of PAK inhibitors that are orally active in inhibiting tumor growth in vivo.

  DOI：

  10.1021/jm300204j
• 作为产物：
  描述：

  三光气 、 Ethyl 6,6-dimethyl-3-(oxane-2-carbonylamino)-4,5-dihydropyrrolo[3,4-c]pyrazole-2-carboxylate 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 ethyl 5-(chlorocarbonyl)-6,6-dimethyl-3-(tetrahydro-2Hpyran-2-carboxamido)-5,6-dihydropyrrolo[3,4-c]pyrazole-2(4H)-carboxylate
  参考文献：
  名称：

  Discovery of Pyrroloaminopyrazoles as Novel PAK Inhibitors

  摘要：

  The P21-activated kinases (PAK) are emerging antitumor therapeutic targets. In this paper, we describe the discovery of potent PAK inhibitors guided by structure-based drug design. In addition, the efflux of the pyrrolopyrazole series was effectively reduced by applying multiple medicinal chemistry strategies, leading to a series of PAK inhibitors that are orally active in inhibiting tumor growth in vivo.

  DOI：

  10.1021/jm300204j

文献信息

• CARBONYLAMINO PYRROLOPYRAZOLES, POTENT KINASE INHIBITORS
  申请人：Zhang Junhu

  公开号：US20090318440A1

  公开（公告）日：2009-12-24

  Carbonylamino Pyrrolopyrazole compounds of formula I, compositions including these compounds and methods of their use are provided. Preferred compounds of formula I have activity as protein kinase inhibitors, including as inhibitors of PAK4.

  提供了化学式I的羰基氨基吡咯吡唑化合物，包括这些化合物的组合物以及它们的使用方法。化学式I的优选化合物具有作为蛋白激酶抑制剂的活性，包括作为PAK4的抑制剂。
• US7884117B2
  申请人：——

  公开号：US7884117B2

  公开（公告）日：2011-02-08