ethyl 4-hydroxy-5-oxo-1-(pyridin-2-ylmethyl)-2,5-dihydro-1H-pyrrole-3-carboxylate | 131436-80-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯啉
• 英文名称: ethyl 4-hydroxy-5-oxo-1-(pyridin-2-ylmethyl)-2,5-dihydro-1H-pyrrole-3-carboxylate
• 英文别名: ethyl 4-hydroxy-5-oxo-1-(pyridin-2-ylmethyl)-2H-pyrrole-3-carboxylate
• CAS: 131436-80-1
• 化学式: C₁₃H₁₄N₂O₄
• 分子量: 262.265
• InChiKey: GDEFMBAXQUJLLI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  19
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  79.7
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  ethyl 4-hydroxy-5-oxo-1-(pyridin-2-ylmethyl)-2,5-dihydro-1H-pyrrole-3-carboxylate 、 3-氨基-5-(2-呋喃基)吡唑 在 溶剂黄146 作用下， 反应 2.0h， 生成
  参考文献：
  名称：

  Aurora kinase A inhibitors: Identification, SAR exploration and molecular modeling of 6,7-dihydro-4H-pyrazolo-[1,5-a]pyrrolo[3,4-d]pyrimidine-5,8-dione scaffold

  摘要：

  Tricyclic 6,7-dihydro-4H-pyrazolo[1,5-a]pyrrolo[3,4-d]pyrimidine-5,8-dione was identified as a novel scaffold for Aurora kinase A inhibition through virtual screening. SAR exploration coupled with molecular modeling of 8a reveals the minimum pharmacophore requirements for Aurora kinase A inhibition. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.068
• 作为产物：
  描述：

  ethyl 3-[(2'-pyridylmethyl)amino]propanoate 、 草酸二乙酯 在 sodium ethanolate 作用下， 以 乙醇 为溶剂， 反应 3.0h， 生成 ethyl 4-hydroxy-5-oxo-1-(pyridin-2-ylmethyl)-2,5-dihydro-1H-pyrrole-3-carboxylate
  参考文献：
  名称：

  Aurora kinase A inhibitors: Identification, SAR exploration and molecular modeling of 6,7-dihydro-4H-pyrazolo-[1,5-a]pyrrolo[3,4-d]pyrimidine-5,8-dione scaffold

  摘要：

  Tricyclic 6,7-dihydro-4H-pyrazolo[1,5-a]pyrrolo[3,4-d]pyrimidine-5,8-dione was identified as a novel scaffold for Aurora kinase A inhibition through virtual screening. SAR exploration coupled with molecular modeling of 8a reveals the minimum pharmacophore requirements for Aurora kinase A inhibition. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.068

文献信息

• Pyrazolo-pyrrolo-pyrimidine-dione derivatives as P2X3 inhibitors
  申请人：Bayer Aktiengesellschaft

  公开号：US11319324B2

  公开（公告）日：2022-05-03

  The present invention covers substituted. Pyrazolo-pyrrolo-pyrimidine-dione (PPPD) compounds of general formula (I): in which R1, R2 and R3 are as defined herein, methods of preparing said compounds, pharmaceutical compositions and combinations comprising said compounds and the use of said compounds for manufacturing pharmaceutical compositions for the treatment or prophylaxis of diseases, in particular of neurogenic diseases, as a sole agent or in combination with other active ingredients.

  本发明涉及取代的。通式（I）的吡唑-吡咯-嘧啶二酮（PPPD）化合物（其中 R1、R2 和 R3 如本文所定义）、制备所述化合物的方法、包含所述化合物的药物组合物和组合物，以及使用所述化合物制造治疗或预防疾病（特别是神经源性疾病）的药物组合物，作为单独制剂或与其他活性成分组合使用。
• MYLARI, BANAVARA L.;BEYER, THOMAS A.;SIEGEL, TODD W., J. MED. CHEM., 34,(1991) N, C. 1011-1018
  作者：MYLARI, BANAVARA L.、BEYER, THOMAS A.、SIEGEL, TODD W.

  DOI：——

  日期：——
• NOVEL PYRAZOLO-PYRROLO-PYRIMIDINE-DIONE DERIVATIVES AS P2X3 INHIBITORS
  申请人：Bayer Aktiengesellschaft

  公开号：US20210317128A1

  公开（公告）日：2021-10-14

  The present invention covers substituted. Pyrazolo-pyrrolo-pyrimidine-dione (PPPD) compounds of general formula (I): in which R 1 , R 2 and R 3 are as defined herein, methods of preparing said compounds, pharmaceutical compositions and combinations comprising said compounds and the use of said compounds for manufacturing pharmaceutical compositions for the treatment or prophylaxis of diseases, in particular of neurogenic diseases, as a sole agent or in combination with other active ingredients.
• Aurora kinase A inhibitors: Identification, SAR exploration and molecular modeling of 6,7-dihydro-4H-pyrazolo-[1,5-a]pyrrolo[3,4-d]pyrimidine-5,8-dione scaffold
  作者：Mohane Selvaraj Coumar、Jian-Sung Wu、Jiun-Shyang Leou、Uan-Kang Tan、Chung-Yu Chang、Teng-Yuan Chang、Wen-Hsing Lin、John T.-A. Hsu、Yu-Sheng Chao、Su-Ying Wu、Hsing-Pang Hsieh

  DOI：10.1016/j.bmcl.2008.01.068

  日期：2008.3

  Tricyclic 6,7-dihydro-4H-pyrazolo[1,5-a]pyrrolo[3,4-d]pyrimidine-5,8-dione was identified as a novel scaffold for Aurora kinase A inhibition through virtual screening. SAR exploration coupled with molecular modeling of 8a reveals the minimum pharmacophore requirements for Aurora kinase A inhibition. (c) 2008 Elsevier Ltd. All rights reserved.