6-N-cyclohexyl-2-N-[4-[4-(diethylaminomethyl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine | 1383810-75-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 6-N-cyclohexyl-2-N-[4-[4-(diethylaminomethyl)piperidin-1-yl]-2-methoxyphenyl]-7H-purine-2,6-diamine
• CAS: 1383810-75-0
• 化学式: C₂₈H₄₂N₈O
• 分子量: 506.694
• InChiKey: NBRIVFGOERIQOU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  37
• 可旋转键数：
  10
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  94.2
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  2-chloro-N-cyclohexyl-9H-purin-6-amine 在 盐酸 、 lithium aluminium tetrahydride 、 palladium diacetate 、 caesium carbonate 、 对甲苯磺酸 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 、 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-) 、 sodium hydroxide 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 生成 6-N-cyclohexyl-2-N-[4-[4-(diethylaminomethyl)piperidin-1-yl]-2-methoxyphenyl]-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

文献信息

• Lead optimization of purine based orally bioavailable Mps1 (TTK) inhibitors
  作者：D. Vijay Kumar、Christophe Hoarau、Matthew Bursavich、Paul Slattum、David Gerrish、Kraig Yager、Michael Saunders、Mark Shenderovich、Bruce L. Roth、Rena McKinnon、Ashley Chan、Daniel M. Cimbora、Chad Bradford、Leslie Reeves、Scott Patton、Damon I. Papac、Brandi L. Williams、Robert O. Carlson

  DOI：10.1016/j.bmcl.2012.04.131

  日期：2012.7

  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.