STL127705

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: STL127705
• 英文别名: 7-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-fluorophenyl)pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione；2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(3-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
• 化学式: C₂₂H₂₀FN₅O₄
• 分子量: 437.43
• InChiKey: FPVFCXYTLUJPQJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  32
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  106
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  2-甲基巯基-4-氨基嘧啶-5-甲酸乙酯 在 水 、 N,N-二异丙基乙胺 、 间氯过氧苯甲酸 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 、 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 N,N-二甲基乙酰胺 、 N,N-二甲基甲酰胺 为溶剂， 反应 33.17h， 生成 STL127705
  参考文献：
  名称：

  一种合成DNA-PK抑制剂STL127705的方法

  摘要：

  本发明公开了一种合成DNA‑PK抑制剂STL127705的方法。本发明采用逆合成分析，以2‑甲硫醚‑4‑氯嘧啶‑5‑甲酸乙酯为起始原料，先后经过氨化，水解，酰胺缩合，合环，氧化，取代等6步反应制备得到目标化合物，总收率为36.8％，纯度达到95.5％，产物结构通过1H‑NMR、13C‑NMR、MS等表征，证明结构正确。

  公开号：

  CN110256445B

文献信息

• Small molecule inhibitors of Ku70/80 and uses thereof
  申请人：ARIZONA BOARD OF REGENTS ON BEHALF OF THE UNIVERSITY OF ARIZONA

  公开号：US10308656B2

  公开（公告）日：2019-06-04

  Provided herein are methods for identifying and treating subjects having conditions involving aberrant Ku70/80 activity. In particular, the invention relates to small-molecules which function as inhibitors of Ku70/80 protein and the non-homologous end-joining (NHEJ) pathway, and their use as therapeutics for the treatment of cancer and other diseases.

  本发明提供了用于鉴定和治疗患有涉及 Ku70/80 活性异常的疾病的受试者的方法。特别是，本发明涉及作为 Ku70/80 蛋白和非同源末端连接（NHEJ）途径抑制剂的小分子，以及它们作为治疗癌症和其他疾病的疗法的用途。
• SMALL MOLECULE INHIBITORS OF KU70/80 AND USES THEREOF
  申请人：THE ARIZONA BOARD OF REGENTS ON BEHALF OF THE UNIVERSITY OF ARIZONA

  公开号：US20180244678A1

  公开（公告）日：2018-08-30

  Provided herein are methods for identifying and treating subjects having conditions involving aberrant Ku70/80 activity. In particular, the invention relates to small-molecules which function as inhibitors of Ku70/80 protein and the non-homologous end-joining (NHEJ) pathway, and their use as therapeutics for the treatment of cancer and other diseases.
• [EN] SMALL MOLECULE INHIBITORS OF KU70/80 AND USES THEREOF<br/>[FR] INHIBITEURS DE KU70/80 À PETITES MOLÉCULES ET UTILISATIONS ASSOCIÉES
  申请人：UNIV ARIZONA

  公开号：WO2017031116A1

  公开（公告）日：2017-02-23

  Provided herein are methods for identifying and treating subjects having conditions involving aberrant Ku70/80 activity. In particular, the invention relates to small-molecules which function as inhibitors of Ku70/80 protein and the non-homologous end-joining (NHEJ) pathway, and their use as therapeutics for the treatment of cancer and other diseases.
• [EN] SMALL MOLECULE INHIBITORS OF KU70/80 AND USES THEREOF<br/>[FR] INHIBITEURS À PETITES MOLÉCULES DE KU70/80 ET LEURS UTILISATIONS
  申请人：UNIV ARIZONA

  公开号：WO2021011778A1

  公开（公告）日：2021-01-21

  This invention is in the field of medicinal chemistry. In particular, the invention relates to a new class of small-molecules having a pyrimido-pyrimidine-dione (or similar) strucure which function as inhibitors of the Ku70/80 protein and the non-homologous end-joining (NHEJ) pathway, and their use as therapeutics for the treatment of cancer and other diseases (e.g., treating subjects having conditions involving an aberrant, overexpressed or upregulated Ku70/80 profile, or subjects having conditions which can be ameliorated by diminishing Ku70/80-mediated DSB repair).