3-[(2-{[(6,8-Disulfonaphthalen-2-yl)amino]methyl}-3,4,5-trihydroxybenzoyl)oxy]-4,5-dihydroxybenzoic acid | 6635-00-3

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 缩酚酸和缩酚酸环醚类
• 英文名称: 3-[(2-{[(6,8-Disulfonaphthalen-2-yl)amino]methyl}-3,4,5-trihydroxybenzoyl)oxy]-4,5-dihydroxybenzoic acid
• 英文别名: 3-[2-[[(6,8-disulfonaphthalen-2-yl)amino]methyl]-3,4,5-trihydroxybenzoyl]oxy-4,5-dihydroxybenzoic acid
• CAS: 6635-00-3
• 化学式: C₂₅H₁₉NO₁₅S₂
• 分子量: 637.5
• InChiKey: AIBIWCKHWTUBPW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  43
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.04
• 拓扑面积：
  302
• 氢给体数：
  9
• 氢受体数：
  16

文献信息

• Small molecule inhibitors of STAT3 with anti-tumor activity
  申请人：Turkson James

  公开号：US20090069420A1

  公开（公告）日：2009-03-12

  The present invention concerns compounds, compositions containing these compounds, and methods of using these compounds and compositions as inhibitors of Stat3 signaling, Stat3 dimerization, Stat3-DNA binding, Stat5-DNA binding, and/or aberrant cell growth in vitro or in vivo, e.g., as anti-cancer agents for treatment of cancer, such as breast cancer. The compounds of the invention include, but are not limited to, NSC 74859 (S3I-201), NSC 42067, NSC 59263, NSC 75912, NSC 11421, NSC 91529, NSC 263435, and pharmaceutically acceptable salts and analogs of the foregoing. Other non-malignant diseases characterized by proliferation of cells that may be treated using the compounds of the invention, but are not limited to, cirrhosis of the liver; graft rejection; restenosis; and disorders characterized by a proliferation of T cells such as autoimmune diseases, e.g., type 1 diabetes, lupus and multiple sclerosis. The invention further includes an in-vitro screening test for the presence of malignant cells in a mammalian tissue; a method of identifying inhibitors of constitutive Stat3 activation, Stat3-DNA binding, Stat5-DNA binding, and/or Stat3 dimerization; and a method of identifying anti-cancer agents.

  本发明涉及化合物、含有这些化合物的组合物以及使用这些化合物和组合物作为Stat3信号传导、Stat3二聚化、Stat3-DNA结合、Stat5-DNA结合和/或体内或体外异常细胞生长的抑制剂的方法，例如用作治疗癌症（如乳腺癌）的抗癌剂。本发明的化合物包括但不限于NSC 74859（S3I-201）、NSC 42067、NSC 59263、NSC 75912、NSC 11421、NSC 91529、NSC 263435以及上述的药物可接受的盐和类似物。其他非恶性疾病，其特征为细胞增殖，可以使用本发明的化合物进行治疗，但不限于肝硬化、移植排斥、再狭窄以及以T细胞增殖为特征的疾病，例如自身免疫疾病，如1型糖尿病、狼疮和多发性硬化症。本发明还包括一种用于检测哺乳动物组织中恶性细胞存在的体外筛选测试；一种识别组成Stat3激活、Stat3-DNA结合、Stat5-DNA结合和/或Stat3二聚化抑制剂的方法；以及一种识别抗癌剂的方法。
• SMALL MOLECULE INHIBITORS OF STAT3 WITH ANTI-TUMOR ACTIVITY
  申请人：H. Lee Moffitt Cancer Center And Research Institute, Inc.

  公开号：US20140329900A1

  公开（公告）日：2014-11-06

  The present invention concerns compounds, compositions containing these compounds, and methods of using these compounds and compositions as inhibitors of Stat3 signaling, Stat3 dimerization, Stat3-DNA binding, Stat5-DNA binding, and/or aberrant cell growth in vitro or in vivo, e.g., as anti-cancer agents for treatment of cancer, such as breast cancer. The compounds of the invention include, but are not limited to, NSC 74859 (S31-201), NSC 42067, NSC 59263, NSC 75912, NSC 11421, NSC 91529, NSC 263435, and pharmaceutically acceptable salts and analogs of the foregoing. Other non-malignant diseases characterized by proliferation of cells that may be treated using the compounds of the invention, but are not limited to, cirrhosis of the liver; graft rejection; restenosis; and disorders characterized by a proliferation of T cells such as autoimmune diseases, e.g., type 1 diabetes, lupus and multiple sclerosis. The invention further includes an in-vitro screening test for the presence of malignant cells in a mammalian tissue; a method of identifying inhibitors of constitutive Stat3 activation, Stat3-DNA binding, Stat5-DNA binding, and/or Stat3 dimerization; and a method of identifying anti-cancer agents.

  本发明涉及化合物、含有这些化合物的组合物以及使用这些化合物和组合物作为Stat3信号通路、Stat3二聚化、Stat3-DNA结合、Stat5-DNA结合和/或体外或体内异常细胞生长的抑制剂的方法，例如作为治疗癌症，如乳腺癌的抗癌剂。本发明的化合物包括但不限于NSC 74859（S31-201）、NSC 42067、NSC 59263、NSC 75912、NSC 11421、NSC 91529、NSC 263435以及其药学上可接受的盐和类似物。其他非恶性疾病，其特征为细胞增殖，可以使用本发明的化合物进行治疗，但不限于肝硬化、移植排斥反应、再狭窄以及T细胞增殖的疾病，例如自身免疫性疾病，如1型糖尿病、狼疮和多发性硬化等。本发明还包括一种用于检测哺乳动物组织中恶性细胞存在的体外筛选测试；一种识别组成性Stat3激活、Stat3-DNA结合、Stat5-DNA结合和/或Stat3二聚化抑制剂的方法；以及一种识别抗癌剂的方法。
• Small-molecule inhibitors of angiogenin and rnases and in vivo and in vitro methods of using same
  申请人：Shapiro Robert

  公开号：US20070032418A1

  公开（公告）日：2007-02-08

  Lead compounds were obtained in a high throughput screen (HTS) of angiogenin (ANG; a potent inducer of angiogenesis) enzyme activity, an RNase. One lead was shown to delay appearance of tumors in an animal tumor system, and to reduce the number of animals having tumors. Several lead compound analogs were found to be even more potent inhibitors of ANG activity compared to the original leads, and two were also found to have greater affinity for ANG than for pancreatic RNase. Other embodiments disclose a method comprising obtaining a ribonuclease inhibitor and a composition; and admixing the ribonuclease inhibitor and the composition to form an admixture, wherein a ribonuclease that may be present in the admixture is inhibited.
• US7960434B2
  申请人：——

  公开号：US7960434B2

  公开（公告）日：2011-06-14
• US9604923B2
  申请人：——

  公开号：US9604923B2

  公开（公告）日：2017-03-28