| 1022927-10-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡唑并嘧啶类
• CAS: 1022927-10-1
• 化学式: C₁₈H₁₃N₅O₃
• 分子量: 347.333
• InChiKey: SUCNDYAAHVQUHX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.83
• 重原子数：
  26.0
• 可旋转键数：
  3.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  96.5
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  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

文献信息

• 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.