3-{[(1R)-1-phenylethyl]amino}-4-{[2-(pyrimidin-4-ylamino)pyridin-4-yl]amino}cyclobut-3-ene-1,2-dione | 1105678-62-3

• 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-{[(1R)-1-phenylethyl]amino}-4-{[2-(pyrimidin-4-ylamino)pyridin-4-yl]amino}cyclobut-3-ene-1,2-dione
• 英文别名: 3-[[(1R)-1-phenylethyl]amino]-4-[[2-(pyrimidin-4-ylamino)pyridin-4-yl]amino]cyclobut-3-ene-1,2-dione
• CAS: 1105678-62-3
• 化学式: C₂₁H₁₈N₆O₂
• 分子量: 386.413
• InChiKey: QIARVAMRJALGOD-CYBMUJFWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  29
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  109
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  4-氨基嘧啶 、 (R)-3-(2-chloropyridin-4-ylamino)-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione 在 tris(dibenzylideneacetone)dipalladium (0) 、 sodium t-butanolate 、 2-二环己基磷-2,4,6-三异丙基联苯 作用下， 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 以3%的产率得到3-{[(1R)-1-phenylethyl]amino}-4-{[2-(pyrimidin-4-ylamino)pyridin-4-yl]amino}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.