[4-(4-{[6-(cyclohexylamino)-9H-purin-2-yl]amino}-3-methoxyphenyl)piperazin-1-yl](pyridin-2-yl)methanone | 1246531-29-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: [4-(4-{[6-(cyclohexylamino)-9H-purin-2-yl]amino}-3-methoxyphenyl)piperazin-1-yl](pyridin-2-yl)methanone
• 英文别名: [4-[4-[[6-(cyclohexylamino)-9H-purin-2-yl]amino]-3-methoxy-phenyl]piperazin-1-yl]-(2-pyridyl)methanone；[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-pyridin-2-ylmethanone
• CAS: 1246531-29-2
• 化学式: C₂₈H₃₃N₉O₂
• 分子量: 527.629
• InChiKey: XZELASLITFXWTA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  39
• 可旋转键数：
  7
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  124
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  [4-(4-{[6-(cyclohexylamino)-9H-purin-2-yl]amino}-3-methoxyphenyl)piperazin-1-yl](pyridin-2-yl)methanone 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 生成 N6-cyclohexyl-N2-{2-methoxy-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl}-9H-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：

  2-chloro-N-cyclohexyl-9H-purin-6-amine 在 盐酸 、 palladium diacetate 、 1-羟基苯并三唑 、 caesium carbonate 、 对甲苯磺酸 、 R-(+)-1,1'-联萘-2,2'-双二苯膦 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 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 [4-(4-{[6-(cyclohexylamino)-9H-purin-2-yl]amino}-3-methoxyphenyl)piperazin-1-yl](pyridin-2-yl)methanone
  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。
• [EN] PURINE DERIVATIVES USEFUL AS ANTI - CANCER AGENTS<br/>[FR] COMPOSÉS ET LEURS UTILISATIONS THÉRAPEUTIQUES
  申请人：MYRIAD PHARMACEUTICALS INC

  公开号：WO2010111406A3

  公开（公告）日：2011-07-07
• [EN] COMPOUNDS AND THERAPEUTIC USES THEREOF<br/>[FR] COMPOSÉS ET LEURS UTILISATIONS THÉRAPEUTIQUES
  申请人：MYRIAD PHARMACEUTICALS INC

  公开号：WO2010111406A2

  公开（公告）日：2010-09-30

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