N-(4-trifluoromethyl)phenyl-3,4-dihydroxy-9,10-dioxo-2-anthracenesulfonamide | 1313738-90-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 蒽
• 英文名称: N-(4-trifluoromethyl)phenyl-3,4-dihydroxy-9,10-dioxo-2-anthracenesulfonamide
• 英文别名: 3,4-dihydroxy-9,10-dioxo-N-(4-(trifluoromethyl)phenyl)-9,10-dihydroanthracene-2-sulfonamide；PGMI-004A；3,4-dihydroxy-9,10-dioxo-N-[4-(trifluoromethyl)phenyl]anthracene-2-sulfonamide
• CAS: 1313738-90-7
• 化学式: C₂₁H₁₂F₃NO₆S
• 分子量: 463.391
• InChiKey: XKVNBCMGEUDKNP-UHFFFAOYSA-N

物化性质

• 沸点：
  627.3±65.0 °C(Predicted)
• 密度：
  1.663±0.06 g/cm3(Predicted)
• 溶解度：
  DMSO：≥ 125 mg/mL (269.76 mM)；水：< 0.1 mg/mL（不溶）

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  32
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  129
• 氢给体数：
  3
• 氢受体数：
  10

安全信息

• 储存条件：
  2-8℃

制备方法与用途

PGMI-004A是一种有效的磷酸甘油酸变位酶1(PGAM1)抑制剂，其IC50值为13.1 μM。

反应信息

• 作为产物：
  描述：

  对三氟甲基苯胺 、 3,4-dihydroxy-9,10-dioxo-2-anthracenesulfonyl chloride 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以42%的产率得到N-(4-trifluoromethyl)phenyl-3,4-dihydroxy-9,10-dioxo-2-anthracenesulfonamide
  参考文献：
  名称：

  PGAM1 INHIBITORS AND METHODS RELATED THERETO

  摘要：

  在某些实施例中，本发明涉及用于治疗或预防PGAM1介导的疾病，如癌症或肿瘤生长的方法，包括向需要该治疗的受试者施用有效量的PGAM1抑制剂，例如蒽醌-9,10-二酮衍生物。在某些实施例中，本发明涉及用于治疗或预防癌症，例如肺癌、头颈癌和白血病的方法，包括向需要该治疗的受试者施用包含本文所述化合物或药学上可接受的盐的治疗有效量的药物组合物。

  公开号：

  US20140294818A1

文献信息

• PGAM1 inhibitors and methods related thereto
  申请人：Emory University

  公开号：US10464890B2

  公开（公告）日：2019-11-05

  In certain embodiments, the disclosure relates to methods of treating or preventing a PGAM1 mediated condition such as cancer or tumor growth comprising administering an effective amount of PGAM1 inhibitor, for example, an anthracene-9,10-dione derivative to a subject in need thereof. In certain embodiments, the disclosure relates to methods of treating or preventing cancer, such as lung cancer, head and neck cancer, and leukemia, comprising administering a therapeutically effective amount of a pharmaceutical composition comprising a compound disclosed herein or pharmaceutically acceptable salt to a subject in need thereof.

  在某些实施方案中，本公开涉及治疗或预防PGAM1介导的疾病如癌症或肿瘤生长的方法，包括向有需要的受试者施用有效量的PGAM1抑制剂，例如蒽-9,10-二酮衍生物。在某些实施方案中，本公开涉及治疗或预防癌症，如肺癌、头颈癌和白血病的方法，包括向有需要的受试者施用治疗有效量的药物组合物，该组合物包含本文公开的化合物或药学上可接受的盐。
• PGAM1 Inhibitors and Methods Related Thereto
  申请人：Emory University

  公开号：US20190002404A1

  公开（公告）日：2019-01-03

  In certain embodiments, the disclosure relates to methods of treating or preventing a PGAM1 mediated condition such as cancer or tumor growth comprising administering an effective amount of PGAM1 inhibitor, for example, an anthracene-9,10-dione derivative to a subject in need thereof. In certain embodiments, the disclosure relates to methods of treating or preventing cancer, such as lung cancer, head and neck cancer, and leukemia, comprising administering a therapeutically effective amount of a pharmaceutical composition comprising a compound disclosed herein or pharmaceutically acceptable salt to a subject in need thereof.
• US9884815B2
  申请人：——

  公开号：US9884815B2

  公开（公告）日：2018-02-06
• [EN] PGAM1 INHIBITORS AND METHODS RELATED THERETO<br/>[FR] INHIBITEURS DE PGAM1 ET PROCÉDÉS ASSOCIÉS
  申请人：UNIV EMORY

  公开号：WO2013055913A2

  公开（公告）日：2013-04-18

  In certain embodiments, the disclosure relates to methods of treating or preventing a PGAM1 mediated condition such as cancer or tumor growth comprising administering an effective amount of PGAM1 inhibitor, for example, an anthracene-9,10-dione derivative to a subject in need thereof. In certain embodiments, the disclosure relates to methods of treating or preventing cancer, such as lung cancer, head and neck cancer, and leukemia, comprising administering a therapeutically effective amount of a pharmaceutical composition comprising a compound disclosed herein or pharmaceutically acceptable salt to a subject in need thereof.
• PGAM1 INHIBITORS AND METHODS RELATED THERETO
  申请人：Chen Jing

  公开号：US20140294818A1

  公开（公告）日：2014-10-02

  In certain embodiments, the disclosure relates to methods of treating or preventing a PGAM1 mediated condition such as cancer or tumor growth comprising administering an effective amount of PGAM1 inhibitor, for example, an anthracene-9,10-dione derivative to a subject in need thereof. In certain embodiments, the disclosure relates to methods of treating or preventing cancer, such as lung cancer, head and neck cancer, and leukemia, comprising administering a therapeutically effective amount of a pharmaceutical composition comprising a compound disclosed herein or pharmaceutically acceptable salt to a subject in need thereof.

  在某些实施例中，本发明涉及用于治疗或预防PGAM1介导的疾病，如癌症或肿瘤生长的方法，包括向需要该治疗的受试者施用有效量的PGAM1抑制剂，例如蒽醌-9,10-二酮衍生物。在某些实施例中，本发明涉及用于治疗或预防癌症，例如肺癌、头颈癌和白血病的方法，包括向需要该治疗的受试者施用包含本文所述化合物或药学上可接受的盐的治疗有效量的药物组合物。