3-ethoxy-4-(pyrimidin-4-ylamino)cyclobut-3-ene-1,2-dione | 1105679-15-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 3-ethoxy-4-(pyrimidin-4-ylamino)cyclobut-3-ene-1,2-dione
• 英文别名: 3-Ethoxy-4-(pyrimidin-4-ylamino)cyclobut-3-ene-1,2-dione
• CAS: 1105679-15-9
• 化学式: C₁₀H₉N₃O₃
• 分子量: 219.2
• InChiKey: VCJLERYZUGTXQD-UHFFFAOYSA-N

物化性质

• 沸点：
  400.8±55.0 °C(predicted)
• 密度：
  1.39±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  81.2
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3-ethoxy-4-(pyrimidin-4-ylamino)cyclobut-3-ene-1,2-dione 、 R(+)-alpha-甲基苄胺 以 乙醇 为溶剂， 以23%的产率得到3-{[(1R)-1-phenylethyl]amino}-4-(pyrimidin-4-ylamino)cyclobut-3-ene-1,2-dione
  参考文献：
  名称：

  Identification and SAR of squarate inhibitors of mitogen activated protein kinase-activated protein kinase 2 (MK-2)

  摘要：

  A novel series of inhibitors for mitogen activated protein kinase-activated protein kinase 2 (MK-2) are reported. These squarate based inhibitors were identified via a high-throughput screen. An MK2 co-structure with the starting ligand was obtained and a structure based approach was followed to optimize potency and selectivity.

  DOI：

  10.1016/j.bmc.2009.03.041
• 作为产物：
  描述：

  4-氨基嘧啶 、 方酸二乙酯 以 乙醇 为溶剂， 以2.3%的产率得到3-ethoxy-4-(pyrimidin-4-ylamino)cyclobut-3-ene-1,2-dione
  参考文献：
  名称：

  Identification and SAR of squarate inhibitors of mitogen activated protein kinase-activated protein kinase 2 (MK-2)

  摘要：

  A novel series of inhibitors for mitogen activated protein kinase-activated protein kinase 2 (MK-2) are reported. These squarate based inhibitors were identified via a high-throughput screen. An MK2 co-structure with the starting ligand was obtained and a structure based approach was followed to optimize potency and selectivity.

  DOI：

  10.1016/j.bmc.2009.03.041

文献信息

• [EN] SQUARATE KINASE INHIBITORS<br/>[FR] INHIBITEURS DE LA SQUARATE KINASE
  申请人：WYETH CORP

  公开号：WO2009012375A2

  公开（公告）日：2009-01-22

  The present application provides compounds of Formula (I): and pharmaceutically acceptable salts thereof and pharmaceutical compositions thereof, wherein Het, R4, R9, and R10 are defined herein. Compounds of formula (I) are useful as inhibitors of MAP kinase activated protein kinase 2 (MK2).
• Identification and SAR of squarate inhibitors of mitogen activated protein kinase-activated protein kinase 2 (MK-2)
  作者：Frank Lovering、Steve Kirincich、Weiheng Wang、Kerry Combs、Lynn Resnick、Joan E. Sabalski、John Butera、Julie Liu、Kevin Parris、J.B. Telliez

  DOI：10.1016/j.bmc.2009.03.041

  日期：2009.5

  A novel series of inhibitors for mitogen activated protein kinase-activated protein kinase 2 (MK-2) are reported. These squarate based inhibitors were identified via a high-throughput screen. An MK2 co-structure with the starting ligand was obtained and a structure based approach was followed to optimize potency and selectivity.