N-[5-(2,2-dimethylpropanoyl)-6,6-dimethyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]-4-fluorobenzamide | 718629-68-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-[5-(2,2-dimethylpropanoyl)-6,6-dimethyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]-4-fluorobenzamide
• 英文别名: N-[5-(2,2-dimethylpropanoyl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]-4-fluorobenzamide
• CAS: 718629-68-6
• 化学式: C₁₉H₂₃FN₄O₂
• 分子量: 358.416
• InChiKey: CHSPOGGCOKIJJT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  26
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  78.1
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  ethyl 5-(2,2-dimethylpropanoyl)-3-{[(4-fluorophenyl)carbonyl]amino}-6,6-dimethyl-5,6-dihydropyrrolo[3,4-c]pyrazole-2(4H)-carboxylate 在 甲醇 、 三乙胺 作用下， 以86%的产率得到N-[5-(2,2-dimethylpropanoyl)-6,6-dimethyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]-4-fluorobenzamide
  参考文献：
  名称：

  Optimization of 6,6-dimethyl pyrrolo[3,4-c]pyrazoles: Identification of PHA-793887, a potent CDK inhibitor suitable for intravenous dosing

  摘要：

  We have recently reported CDK inhibitors based on the 6-substituted pyrrolo[3,4-c]pyrazole core structure. Improvement of inhibitory potency against multiple CDKs, antiproliferative activity against cancer cell lines and optimization of the physico-chemical properties led to the identification of highly potent compounds. Compound 31 (PHA-793887) showed good efficacy in the human ovarian A2780, colon HCT-116 and pancreatic BX-PC3 carcinoma xenograft models and was well tolerated upon daily treatments by iv administration. It was identified as a drug candidate for clinical evaluation in patients with solid tumors.

  DOI：

  10.1016/j.bmc.2010.01.042

文献信息

• Substituted pyrrolo-pyrazole derivatives as kinase inhibitors
  申请人：Brasca Gabriella Maria

  公开号：US20070004705A1

  公开（公告）日：2007-01-04

  Compounds represented by formula (Ia) or (Ib) and wherein R and R 1 are as defined in the description, and pharmaceutically acceptable salts thereof, are disclosed; the said compounds are useful in the treatment of cell cycle proliferative disorders, e.g. cancer, associated with an altered cell cycle dependent kinase activity.

  本发明公开了由式(Ia)或(Ib)所代表的化合物，其中R和R1如说明书所定义，并且其药学上可接受的盐。所述化合物可用于治疗与细胞周期依赖性激酶活性改变相关的细胞周期增殖性疾病，例如癌症。
• Substituted Pyrrolo-Pyrazole Derivatives as Kinase Inhibitors
  申请人：Brasca Maria Gabriella

  公开号：US20090082346A1

  公开（公告）日：2009-03-26

  Compounds represented by formula (Ia) or (Ib) and wherein R and R 1 are as defined in the description, and pharmaceutically acceptable salts thereof, are disclosed; the said compounds are useful in the treatment of cell cycle proliferative disorders, e.g. cancer, associated with an altered cell cycle dependent kinase activity.

  公式（Ia）或（Ib）所代表的化合物，其中R和R1如描述中所定义，并且其药学上可接受的盐被揭示出来；这些化合物在治疗细胞周期增殖性疾病，例如与改变的细胞周期依赖性激酶活性相关的癌症中有用。
• SUBSTITUTED PYRROLO-PYRAZOLE DERIVATIVES AS KINASE INHIBITORS
  申请人：Brasca Maria Gabriella

  公开号：US20130017170A1

  公开（公告）日：2013-01-17

  Compounds represented by formula (Ia) or (Ib) and wherein R and R 1 are as defined in the description, and pharmaceutically acceptable salts thereof, are disclosed; the said compounds are useful in the treatment of cell cycle proliferative disorders, e.g. cancer, associated with an altered cell cycle dependent kinase activity.

  公式(Ia)或(Ib)代表的化合物，其中R和R1如描述中定义的那样，并且其药学上可接受的盐被揭示；这些化合物在治疗细胞周期增殖性疾病，例如与改变的细胞周期依赖性激酶活性相关的癌症中有用。
• [EN] SUBSTITUTED PYRROLO-PYRAZOLE DERIVATIVES AS KINASE INHIBITORS<br/>[FR] DERIVES DE PYRROLO-PYRAZOLES SUBSTITUES CONSTITUANT DES INHIBITEURS DE KINASES
  申请人：PHARMACIA ITALIA SPA

  公开号：WO2004056827A3

  公开（公告）日：2004-10-28
• US7407971B2
  申请人：——

  公开号：US7407971B2

  公开（公告）日：2008-08-05