ethyl 4-[(2-{[2-methyl-4-(morpholin-4-yl)phenyl]amino}-9H-purin-6-yl)amino]piperidine-1-caxboxylate | 1246529-35-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 英文名称: ethyl 4-[(2-{[2-methyl-4-(morpholin-4-yl)phenyl]amino}-9H-purin-6-yl)amino]piperidine-1-caxboxylate
• 英文别名: ethyl 4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidine-1-carboxylate
• CAS: 1246529-35-0
• 化学式: C₂₄H₃₂N₈O₃
• 分子量: 480.57
• InChiKey: HWGZHPRLTFSLRJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  35
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  121
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  ethyl 4-[(2-{[2-methyl-4-(morpholin-4-yl)phenyl]amino}-9H-purin-6-yl)amino]piperidine-1-caxboxylate 在 sodium hydroxide 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 以75%的产率得到2-N-(2-methyl-4-morpholin-4-ylphenyl)-6-N-piperidin-4-yl-7H-purine-2,6-diamine
  参考文献：
  名称：

  Lead optimization of purine based orally bioavailable Mps1 (TTK) inhibitors

  摘要：

  Efforts to optimize biological activity, novelty, selectivity and oral bioavailability of Mps1 inhibitors, from a purine based lead MPI-0479605, are described in this Letter. Mps1 biochemical activity and cytotoxicity in HCT-116 cell line were improved. On-target activity confirmation via mechanism based G2/M escape assay was demonstrated. Physico-chemical and ADME properties were optimized to improve oral bioavailability in mouse. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.04.131
• 作为产物：
  描述：

  5-氟-2-硝基甲苯 在 盐酸 、 palladium 10% on activated carbon 、 氢气 、 palladium diacetate 、 caesium carbonate 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 作用下， 以 1,4-二氧六环 、 甲醇 、 甲苯 为溶剂， 生成 ethyl 4-[(2-{[2-methyl-4-(morpholin-4-yl)phenyl]amino}-9H-purin-6-yl)amino]piperidine-1-caxboxylate
  参考文献：
  名称：

  Lead optimization of purine based orally bioavailable Mps1 (TTK) inhibitors

  摘要：

  Efforts to optimize biological activity, novelty, selectivity and oral bioavailability of Mps1 inhibitors, from a purine based lead MPI-0479605, are described in this Letter. Mps1 biochemical activity and cytotoxicity in HCT-116 cell line were improved. On-target activity confirmation via mechanism based G2/M escape assay was demonstrated. Physico-chemical and ADME properties were optimized to improve oral bioavailability in mouse. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.04.131

文献信息

• COMPOUNDS AND THERAPEUTIC USES THEREOF
  申请人：Kumar Dange Vijay

  公开号：US20120122840A1

  公开（公告）日：2012-05-17

  The invention relates to compounds, pharmaceutical compositions, and uses thereof, including therapeutic uses thereof, such as methods useful for treating cancer.

  本发明涉及化合物、药物组合物及其用途，包括治疗用途，例如用于治疗癌症的有用方法。