9-(6-aminohexyl)-8-((6-iodobenzo[d][1,3]dioxol-5-yl)thio)-9H-purin-6-amine | 1418215-06-1

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 9-(6-aminohexyl)-8-((6-iodobenzo[d][1,3]dioxol-5-yl)thio)-9H-purin-6-amine
• 英文别名: 9-(6-aminohexyl)-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
• CAS: 1418215-06-1
• 化学式: C₁₈H₂₁IN₆O₂S
• 分子量: 512.374
• InChiKey: CIDOILKTJOXTEL-UHFFFAOYSA-N

物化性质

• 沸点：
  667.2±65.0 °C(Predicted)
• 密度：
  1.88±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  28
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  139
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  9-(6-aminohexyl)-8-((6-iodobenzo[d][1,3]dioxol-5-yl)thio)-9H-purin-6-amine 、 3-(三苯甲硫基)丙酸-琥珀酰亚胺 在 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 以80%的产率得到
  参考文献：
  名称：

  Mitochondrial heat shock protein-guided photodynamic therapy

  摘要：

  线粒体靶向增敏剂在光动力疗法（PDT）中持续增加重要性。

  DOI：

  10.1039/c9cc06411g
• 作为产物：
  描述：

  2-(6-(6-amino-8-((6-iodobenzo[d][1,3]dioxol-5-yl)thio)-9H-purin-9-yl)hexyl)isoindoline-1,3-dione 在 一水合肼 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 12.0h， 以61%的产率得到9-(6-aminohexyl)-8-((6-iodobenzo[d][1,3]dioxol-5-yl)thio)-9H-purin-6-amine
  参考文献：
  名称：

  Experimental and Structural Testing Module to Analyze Paralogue-Specificity and Affinity in the Hsp90 Inhibitors Series

  摘要：

  We here describe the first reported comprehensive analysis of Hsp90 paralogue affinity and selectivity, in the clinical Hsp90 inhibitor chemotypes. This has been possible through the development of a versatile experimental assay based on a new FP-probe (16a) that we both describe here. The assay can test rapidly and accurately the binding affinity of all major Hsp90 chemotypes and has a testing range that spans low nanomolar to millimolar binding affinities. We couple this assay with a computational analysis that allows for rationalization of paralogue selectivity and defines not only the major binding modes that relay pan-paralogue binding or, conversely, paralogue selectivity, but also identifies molecular characteristics that impart such features. The Methods developed here provide a blueprint for parsing out the contribution of the four Hsp90 paralogues to the perceived biological activity with the current Hsp90 chemotypes and set the development of paralogue selective inhibitors.

  DOI：

  10.1021/jm400619b

文献信息

• 미토콘드리아 표적 Hsp90 억제제 기반 화합물 및 이를 포함하는 광역학 치료를 위한 약학적 조성물
  申请人：UNIST(ULSAN NATIONAL INSTITUTE OF SCIENCE AND TECHNOLOGY) 울산과학기술원(120150812047) Corp. No ▼ 230171-0011595BRN ▼620-82-06236

  公开号：KR20200082468A

  公开（公告）日：2020-07-08

  본 발명은 인도시아닌 유도체와 퓨린 유도체를 접합시킨 화합물, 이의 부분입체 이성질체, 또는 이의 약제학적으로 허용가능한 염으로서, 이를 유효성분으로 포함하는 광역학 진단, 치료 또는 암 치료를 위한 조성물에 관한 것이다.

  本发明涉及将印度制造的诱导体和嘌呤诱导体结合在一起的化合物，其立体异构体，或其药学上可接受的盐，该化合物包含在作为有效成分的广谱诊断、治疗或抗癌组合物中。
• SELECTIVE GRP94 INHIBITORS AND USES THEREOF
  申请人：Memorial Sloan-Kettering Cancer Center

  公开号：US20160194328A1

  公开（公告）日：2016-07-07

  The disclosure relates to novel selective Grp94 inhibitors, compositions comprising an effective amount of such compounds, and methods to treat or prevent a condition, such as cancer, comprising administering to an animal in need thereof an effective amount of such compounds.

  本公开涉及新型选择性Grp94抑制剂，包括含有有效量此类化合物的组合物，以及治疗或预防疾病的方法，例如癌症，包括向需要此类化合物的动物施用有效量此类化合物。
• Selective Grp94 inhibitors and uses thereof
  申请人：Memorial Sloan-Kettering Cancer Center

  公开号：US10421758B2

  公开（公告）日：2019-09-24

  The disclosure relates to novel selective Grp94 inhibitors, compositions comprising an effective amount of such compounds, and methods to treat or prevent a condition, such as cancer, comprising administering to an animal in need thereof an effective amount of such compounds.

  本公开涉及新型选择性 Grp94 抑制剂、包含有效量此类化合物的组合物，以及治疗或预防癌症等疾病的方法，包括向有需要的动物施用有效量的此类化合物。
• [EN] SELECTIVE GRP94 INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS SÉLECTIFS DE LA GRP94 ET LEURS UTILISATIONS
  申请人：SLOAN KETTERING INST CANCER

  公开号：WO2015023976A3

  公开（公告）日：2015-04-23
• USES OF LABELED HSP90 INHIBITORS
  申请人：Sloan Kettering Institute For Cancer Research

  公开号：EP3208615B1

  公开（公告）日：2019-10-09