2-(2-aminopyridin-4-yl)-5,6-dihydro-4H-spiro[benzo[b]thiophene-7,1'-cyclohexan]-4-one | 1321936-90-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-(2-aminopyridin-4-yl)-5,6-dihydro-4H-spiro[benzo[b]thiophene-7,1'-cyclohexan]-4-one
• 英文别名: 2-(2-Aminopyridin-4-yl)spiro[5,6-dihydro-1-benzothiophene-7,1'-cyclohexane]-4-one
• CAS: 1321936-90-6
• 化学式: C₁₈H₂₀N₂OS
• 分子量: 312.436
• InChiKey: GNLVNUXBOZPPGS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  22
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  84.2
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-氨基吡啶-4-硼酸频哪酯 、 2-chloro-5,6-dihydro-4H-spiro[benzo[b]thiophene-7,1'-cyclohexan]-4-one 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 sodium carbonate 作用下， 以 乙二醇二甲醚 为溶剂， 以1.3%的产率得到2-(2-aminopyridin-4-yl)-5,6-dihydro-4H-spiro[benzo[b]thiophene-7,1'-cyclohexan]-4-one
  参考文献：
  名称：

  3D Pharmacophore Model-Assisted Discovery of Novel CDC7 Inhibitors

  摘要：

  A ligand-based 3D pharmacophore model for serine/threonine kinase CDC7 inhibition was created and successfully applied in the discovery of novel 2-(heteroaryl)-6,7-dihydrothieno[3,2-c]pyridin-4(5H)-ones. The pharmacophore model provided a hypothesis for lead generation missed by docking to a homology model. Medicinal chemistry exploration of the series revealed clear structure-activity relationships consistent with the pharmacophore model and pointed to further optimization opportunities.

  DOI：

  10.1021/ml200029w

文献信息

• 3D Pharmacophore Model-Assisted Discovery of Novel CDC7 Inhibitors
  作者：Mika Lindvall、Christopher McBride、Maureen McKenna、Thomas G. Gesner、Asha Yabannavar、Kent Wong、Song Lin、Annette Walter、Cynthia M. Shafer

  DOI：10.1021/ml200029w

  日期：2011.10.13

  A ligand-based 3D pharmacophore model for serine/threonine kinase CDC7 inhibition was created and successfully applied in the discovery of novel 2-(heteroaryl)-6,7-dihydrothieno[3,2-c]pyridin-4(5H)-ones. The pharmacophore model provided a hypothesis for lead generation missed by docking to a homology model. Medicinal chemistry exploration of the series revealed clear structure-activity relationships consistent with the pharmacophore model and pointed to further optimization opportunities.