2-[(1s)-1-(3-Chlorophenyl)-2-Hydroxyethyl]-7-[2-(Tetrahydro-2h-Pyran-4-Ylamino)pyrimidin-4-Yl]-3,4-Dihydropyrrolo[1,2-A]pyrazin-1(2h)-One | 1803791-34-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 2-[(1s)-1-(3-Chlorophenyl)-2-Hydroxyethyl]-7-[2-(Tetrahydro-2h-Pyran-4-Ylamino)pyrimidin-4-Yl]-3,4-Dihydropyrrolo[1,2-A]pyrazin-1(2h)-One
• 英文别名: 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
• CAS: 1803791-34-5
• 化学式: C₂₄H₂₆ClN₅O₃
• 分子量: 467.955
• InChiKey: PJPXAFCTLKCTJP-JOCHJYFZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  33
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  92.5
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  在 Oxone 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 4.83h， 生成 2-[(1s)-1-(3-Chlorophenyl)-2-Hydroxyethyl]-7-[2-(Tetrahydro-2h-Pyran-4-Ylamino)pyrimidin-4-Yl]-3,4-Dihydropyrrolo[1,2-A]pyrazin-1(2h)-One
  参考文献：
  名称：

  Tetrahydropyrrolo-diazepenones as inhibitors of ERK2 kinase

  摘要：

  A series of structure based drug design hypotheses and focused screening efforts led to the identification of tetrahydropyrrolo-diazepenones with striking potency against ERK2 kinase. The role of fluorination in mitigating microsomal clearance was systematically explored. Ultimately, it was found that fluorination of a cyclopentanol substructure provided significant improvement in both potency and human metabolic stability. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2015.07.091

文献信息

• Tetrahydropyrrolo-diazepenones as inhibitors of ERK2 kinase
  作者：Jeffrey T. Bagdanoff、Rama Jain、Wooseok Han、Shejin Zhu、Ann-Marie Madiera、Patrick S. Lee、Xiaolei Ma、Daniel Poon

  DOI：10.1016/j.bmcl.2015.07.091

  日期：2015.9

  A series of structure based drug design hypotheses and focused screening efforts led to the identification of tetrahydropyrrolo-diazepenones with striking potency against ERK2 kinase. The role of fluorination in mitigating microsomal clearance was systematically explored. Ultimately, it was found that fluorination of a cyclopentanol substructure provided significant improvement in both potency and human metabolic stability. (C) 2015 Elsevier Ltd. All rights reserved.