N2,N7-bis(4-tert-butylcyclohexyl)-N2-(3-(dimethylamino)propyl)-9,10-dioxo-9,10-dihydroanthracene-2,7-disulfonamide | 1083163-27-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 蒽
• 英文名称: N2,N7-bis(4-tert-butylcyclohexyl)-N2-(3-(dimethylamino)propyl)-9,10-dioxo-9,10-dihydroanthracene-2,7-disulfonamide
• 英文别名: 2-N,7-N-bis(4-tert-butylcyclohexyl)-2-N-[3-(dimethylamino)propyl]-9,10-dioxoanthracene-2,7-disulfonamide
• CAS: 1083163-27-2
• 化学式: C₃₉H₅₇N₃O₆S₂
• 分子量: 728.03
• InChiKey: ONNNBRKSVHPYEA-UHFFFAOYSA-N

物化性质

• 沸点：
  807.3±75.0 °C(Predicted)
• 密度：
  1.24±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7.9
• 重原子数：
  50
• 可旋转键数：
  12
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  138
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  N2,N7-bis(4-tert-butylcyclohexyl)-N2-(3-(dimethylamino)propyl)-9,10-dioxo-9,10-dihydroanthracene-2,7-disulfonamide 在 吡啶 、 盐酸羟胺 、 盐酸 作用下， 以 水 为溶剂， 反应 36.0h， 以65%的产率得到N2,N7-bis(4-tert-butylcyclohexyl)-N2-(3-(dimethylamino)propyl)-9,10-bis(hydroxyimino)-9,10-dihydroanthracene-2,7-disulfonamide hydrochloride
  参考文献：
  名称：

  JP5782586

  摘要：

  公开号：
• 作为产物：
  描述：

  9,10-dioxo-9,10-dihydroanthracene-2,7-disulfonyl dichloride 在 sodium hydride 、 三乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 76.08h， 生成 N2,N7-bis(4-tert-butylcyclohexyl)-N2-(3-(dimethylamino)propyl)-9,10-dioxo-9,10-dihydroanthracene-2,7-disulfonamide 、 N2,N7-bis(4-tert-butylcyclohexyl)-N2,N7-bis(3-(dimethylamino)propyl)-9,10-dioxo-9,10-dihydroanthracene-2,7-disulfonamide
  参考文献：
  名称：

  JP5782586

  摘要：

  公开号：

文献信息

• [EN] DERIVATIVES OF MULTI-RING AROMATIC COMPOUNDS AND USES AS ANTI-TUMOR AGENTS<br/>[FR] DÉRIVÉS DE COMPOSÉS AROMATIQUES À NOYAUX MULTIPLES ET UTILISATIONS COMME AGENTS ANTI-TUMORAUX
  申请人：AVALON PHARMACEUTICALS

  公开号：WO2010082912A1

  公开（公告）日：2010-07-22

  Chemical agents, such as disulfonamide derivatives of fluorene, anthracene, xanthene, dibenzosuberone and acridine, and similar heterocyclic ring structures, including salts thereof, that act as anti-cancer and anti-tumor agents, are disclosed, along with methods for preparing such agents, as well as pharmaceutical compositions containing such agents as active ingredients and methods of using these as therapeutic agents.

  本文披露了化学试剂，如萘、蒽、联苯并呋喃、二苯并吡喃和吖啶的二磺酰胺衍生物等，以及类似的杂环环结构，包括其盐，作为抗癌和抗肿瘤试剂，并披露了制备这些试剂的方法，以及含有这些试剂作为活性成分的药物组合物，以及使用这些试剂作为治疗试剂的方法。
• [EN] ANTHRAQUINONE DIOXIMES AND USES THEREOF<br/>[FR] DIOXIMES D'ANTHRAQUINONE ET LEURS UTILISATIONS
  申请人：AVALON PHARMACEUTICALS

  公开号：WO2010059142A1

  公开（公告）日：2010-05-27

  Anthraquinone dioximes and their derivatives are disclosed for use in treatment of diseases, especially cancer, such as colon and colorectal cancer. Methods of preparing such derivatives are also presented. Compositions of these compounds, as well as metabolites of said compounds and their use in gene modulation are also described.

  Anthraquinone dioximes 及其衍生物被揭示用于治疗疾病，特别是癌症，如结肠和结直肠癌。还介绍了制备这些衍生物的方法。同时，还描述了这些化合物的组成，以及其代谢物和在基因调控中的使用。
• DERIVATIVES OF FLUORENE, ANTHRACENE, XANTHENE, DIBENZOSUBERONE AND ACRIDINE AND USES THEREOF
  申请人：Cholody Wieslaw M.

  公开号：US20100137354A1

  公开（公告）日：2010-06-03

  Chemical agents, such as disulfonamide derivatives of fluorene, anthracene, xanthene, dibenzosuberone and acridine, and similar heterocyclic ring structures, including salts thereof, that act as anti-cancer and anti-tumor agents, especially where such agents modulate the activity of the Wnt/β-catenin signaling pathway, and serve to reduce β-catenin levels present in cells, such as cancer cells, or where the agents modulate levels of gene expression in cellular systems, including cancer cells, are disclosed, along with methods for preparing such agents, as well as pharmaceutical compositions containing such agents as active ingredients and methods of using these as therapeutic agents.

  本发明涉及化学剂，例如荧光烯，蒽，三苯甲烷和吖啶的二磺酰胺衍生物，以及类似的杂环环结构及其盐，这些化学剂作为抗癌和抗肿瘤剂，特别是当这些剂调节Wnt/β-连环蛋白信号通路的活性时，并能降低β-连环蛋白在细胞中（如癌细胞）的水平，或当这些剂调节细胞系统（包括癌细胞）的基因表达水平时。此外，本发明还揭示了制备这些化学剂的方法，以及包含这些化学剂作为活性成分的制药组合物和使用它们作为治疗剂的方法。
• Derivatives of Fluorene, Anthracene, Xanthene, Dibenzosuberone and Acridine and Uses Thereof
  申请人：Cholody Wieslaw M.

  公开号：US20120129837A1

  公开（公告）日：2012-05-24

  Chemical agents, such as disulfonamide derivatives of fluorene, anthracene, xanthene, dibenzosuberone and acridine, and similar heterocyclic ring structures, including salts thereof, that act as anti-cancer and anti-tumor agents, especially where such agents modulate the activity of the Wnt/β-catenin signaling pathway, and serve to reduce β-catenin levels present in cells, such as cancer cells, or where the agents modulate levels of gene expression in cellular systems, including cancer cells, are disclosed, along with methods for preparing such agents, as well as pharmaceutical compositions containing such agents as active ingredients and methods of using these as therapeutic agents.

  本发明涉及一种化学试剂，例如芴，蒽，黄色素，二苯基甲酮和吖啶的二磺酰胺衍生物，以及类似的杂环环结构，包括其盐，作为抗癌和抗肿瘤试剂，特别是这些试剂能够调节Wnt/β-连环蛋白信号通路的活性，降低细胞中（如癌细胞）的β-连环蛋白水平，或者这些试剂调节细胞系统（包括癌细胞）中基因表达水平。同时，本发明还涉及制备这些试剂的方法，以及包含这些试剂作为活性成分的制药组合物和使用这些组合物作为治疗试剂的方法。
• US8129519B2
  申请人：——

  公开号：US8129519B2

  公开（公告）日：2012-03-06