N-methyl-N-(1-methylpiperidin-4-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide | 1012864-39-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酰胺类
• 英文名称: N-methyl-N-(1-methylpiperidin-4-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide
• CAS: 1012864-39-9
• 化学式: C₃₀H₃₅N₉O₂
• 分子量: 553.667
• InChiKey: NBXKWJSFEKLBAC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  41
• 可旋转键数：
  4
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  119
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  1-甲基-4-(甲氨基)哌啶 、 在 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 N-甲基吡咯烷酮 为溶剂， 生成 N-methyl-N-(1-methylpiperidin-4-yl)-3-[(9-oxo-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-18-yl)amino]benzamide
  参考文献：
  名称：

  Structure-based design and synthesis of novel macrocyclic pyrazolo[1,5-a] [1,3,5]triazine compounds as potent inhibitors of protein kinase CK2 and their anticancer activities

  摘要：

  A series of macrocyclic derivatives has been designed and synthesized based on the X-ray co-crystal structures of pyrazolo[1,5-a] [1,3,5]triazines with corn CK2 (cCK2) protein. Bioassays demonstrated that these macrocyclic pyrazolo[1,5-a] [1,3,5]triazine compounds are potent CK2 inhibitors with K-i around 1.0 nM and strongly inhibit cancer cell growth with IC50 as low as similar to 100 nM. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.11.074

文献信息

• Protein Kinase Inhibitors
  申请人：Chu Shaosong

  公开号：US20080070893A1

  公开（公告）日：2008-03-20

  Pyrimidine- and triazine-based chemical compounds that are useful, for example, as protein kinase inhibitors for treating cancer, neurological disorders, autoimmune disorders, and other diseases, and methods of using such compounds

  嘌呤和三嗪基化学化合物，例如作为蛋白激酶抑制剂用于治疗癌症、神经系统疾病、自身免疫性疾病和其他疾病，以及使用这些化合物的方法。
• PROTEIN KINASE INHIBITORS
  申请人：Chu Shaosong

  公开号：US20090247501A1

  公开（公告）日：2009-10-01

  Pyrimidine- and triazine-based chemical compounds that are useful, for example, as protein kinase inhibitors for treating cancer, neurological disorders, autoimmune disorders, and other diseases, and methods of using such compounds

  嘌呤和三嗪基化学化合物，例如作为蛋白激酶抑制剂用于治疗癌症、神经系统疾病、自身免疫疾病和其他疾病，以及使用这些化合物的方法。
• US7517882B2
  申请人：——

  公开号：US7517882B2

  公开（公告）日：2009-04-14
• Structure-based design and synthesis of novel macrocyclic pyrazolo[1,5-a] [1,3,5]triazine compounds as potent inhibitors of protein kinase CK2 and their anticancer activities
  作者：Zhe Nie、Carin Perretta、Philip Erickson、Stephen Margosiak、Jia Lu、April Averill、Robert Almassy、Shaosong Chu

  DOI：10.1016/j.bmcl.2007.11.074

  日期：2008.1

  A series of macrocyclic derivatives has been designed and synthesized based on the X-ray co-crystal structures of pyrazolo[1,5-a] [1,3,5]triazines with corn CK2 (cCK2) protein. Bioassays demonstrated that these macrocyclic pyrazolo[1,5-a] [1,3,5]triazine compounds are potent CK2 inhibitors with K-i around 1.0 nM and strongly inhibit cancer cell growth with IC50 as low as similar to 100 nM. (c) 2007 Elsevier Ltd. All rights reserved.