2-[1-[4-[[6-(Cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]acetic acid | 1246533-15-2

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 2-[1-[4-[[6-(Cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]acetic acid
• CAS: 1246533-15-2
• 化学式: C₃₀H₄₁N₇O₄
• 分子量: 563.7
• InChiKey: UDBWLKOCTWGXTJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  41
• 可旋转键数：
  9
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  127
• 氢给体数：
  3
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  2-[1-[4-[[6-(Cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]acetic acid 在 盐酸 、 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 1,4-二氧六环 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 2-[1-(4-{[6-(cyclohexylamino)-9H-purin-2-yl]amino}-3-methoxyphenyl)piperidin-4-yl]-1-(morpholin-4-yl)ethanone
  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：

  2,6-二氯嘌呤 在 palladium diacetate 、 caesium carbonate 、 对甲苯磺酸 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 、 三乙胺 、 sodium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 、 甲苯 为溶剂， 生成 2-[1-[4-[[6-(Cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]acetic acid
  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。