methyl 2-(2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetate | 1454928-36-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: methyl 2-(2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetate
• 英文别名: Methyl 2-(2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetate；methyl 2-[2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
• CAS: 1454928-36-9
• 化学式: C₁₇H₂₅BO₅
• 分子量: 320.193
• InChiKey: XVSLTKBESTUKCZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  23
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  54
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  methyl 2-(2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetate 在 lithium hydroxide monohydrate 、 potassium carbonate 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 反应 16.17h， 生成 2-(4-ethoxy-4'-(3-(4-(2-fluorophenyl)-5-oxo-1-(4-(trifluoromethyl)phenyl)-4,5-dihydro-1H-1,2,4-triazol-3-yl)propyl)-[1,1'-biphenyl]-3-yl)acetic acid
  参考文献：
  名称：

  有效和选择性的PPARα/δ双重拮抗剂的发现和初步的生物学研究。

  摘要：

  我们之前曾发表过有关新型，有效和选择性PPARα拮抗剂的设计和合成的信息，这些拮抗剂适用于ip或口服体内给药以潜在地治疗癌症。本文描述的是后续程序的SAR，我们着手确定选择性和有效的PPARα/δ双拮抗剂分子。新兴文献表明，PPARα和PPARδ拮抗作用可能有助于抑制某些类型癌症的扩散。这种双重拮抗作用还可以用于在其他环境中研究PPAR。在测试了选择性和双重功效，脱靶反向筛选，代谢稳定性，口服生物利用度和相关毒性之后，化合物11被选为第一个报道的PPARα/δ双重拮抗剂，用于更高级的临床前评估。

  DOI：

  10.1016/j.bmcl.2018.12.045
• 作为产物：
  描述：

  2-(5-溴-2-羟基苯基)乙酸甲酯 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 potassium acetate 、 caesium carbonate 作用下， 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 反应 14.0h， 生成 methyl 2-(2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetate
  参考文献：
  名称：

  有效和选择性的PPARα/δ双重拮抗剂的发现和初步的生物学研究。

  摘要：

  我们之前曾发表过有关新型，有效和选择性PPARα拮抗剂的设计和合成的信息，这些拮抗剂适用于ip或口服体内给药以潜在地治疗癌症。本文描述的是后续程序的SAR，我们着手确定选择性和有效的PPARα/δ双拮抗剂分子。新兴文献表明，PPARα和PPARδ拮抗作用可能有助于抑制某些类型癌症的扩散。这种双重拮抗作用还可以用于在其他环境中研究PPAR。在测试了选择性和双重功效，脱靶反向筛选，代谢稳定性，口服生物利用度和相关毒性之后，化合物11被选为第一个报道的PPARα/δ双重拮抗剂，用于更高级的临床前评估。

  DOI：

  10.1016/j.bmcl.2018.12.045

文献信息

• [EN] TRIAZOLONE COMPOUNDS AND USES THEREOF<br/>[FR] COMPOSÉS DE TRIAZOLONE ET LEURS UTILISATIONS
  申请人：INCEPTION 2 INC

  公开号：WO2013134562A1

  公开（公告）日：2013-09-12

  The invention disclosed herein is directed to compounds of Formula (I) and pharmaceutically acceptable salts thereof, which are useful in the treatment of prostate, breast, colon, pancreatic, human chronic lymphocytic leukemia, melanoma and other cancers. The invention also comprises pharmaceutical compositions comprising a therapeutically effective amount of compound of Formula (I), or a pharmaceutically acceptable salt thereof. The invention disclosed herein is also directed to methods of treating prostate, breast, ovarian, liver, kidney, colon, pancreatic, human chronic lymphocytic leukemia, melanoma and other cancers. The invention disclosed herein is further directed to methods of treating prostate, breast, colon, pancreatic, chronic lymphocytic leukemia, melanoma and other cancers comprising administration of a of a therapeutically effective amount of a selective PPARα antagonist. The compounds and pharmaceutical compositions of the invention are also useful in the treatment of viral infections, such as HCV infections and HIV infections. The invention disclosed herein is also directed to a methods of preventing the onset of and/or recurrence of acute and chronic myeloid leukemia, as well as other cancers, comprising administration of a of a therapeutically effective amount of a selective PPARα antagonist.

  本发明涉及的化合物属于式(I)及其药学上可接受的盐，可用于治疗前列腺、乳腺、结肠、胰腺、人类慢性淋巴细胞白血病、黑色素瘤和其他癌症。该发明还包括含有式(I)化合物的治疗有效量或其药学上可接受的盐的药物组合物。本发明还涉及治疗前列腺、乳腺、卵巢、肝脏、肾脏、结肠、胰腺、人类慢性淋巴细胞白血病、黑色素瘤和其他癌症的方法。本发明还涉及治疗前列腺、乳腺、结肠、胰腺、慢性淋巴细胞白血病、黑色素瘤和其他癌症的方法，包括给予选择性PPARα拮抗剂的治疗有效量。本发明的化合物和药物组合物还可用于治疗病毒感染，如HCV感染和HIV感染。本发明还涉及一种预防急性和慢性骨髓性白血病以及其他癌症发作和/或复发的方法，包括给予选择性PPARα拮抗剂的治疗有效量。
• [EN] PYRAZOLONE COMPOUNDS AND USES THEREOF<br/>[FR] COMPOSÉS À BASE DE PYRAZOLONE ET LEURS UTILISATIONS
  申请人：INCEPTION 2 INC

  公开号：WO2015123133A1

  公开（公告）日：2015-08-20

  The invention disclosed herein is directed to compounds of Formula I [Formula should be entered here] and pharmaceutically acceptable salts thereof, which are useful in the treatment of prostate, breast, colon, pancreatic, human chronic lymphocytic leukemia, acute or chronic myeloid leukemia, melanoma, and other cancers. The invention also includes pharmaceutical compositions comprising a therapeutically effective amount of compound of Formula I, or a pharmaceutically acceptable salt thereof. The invention disclosed herein is also directed to methods of treating prostate, breast, ovarian, liver, kidney, colon, pancreatic, human chronic lymphocytic leukemia, acute or chronic myeloid leukemia, melanoma and other cancers. The invention disclosed herein is further directed to methods of treating prostate, breast, ovarian, liver, kidney, colon, pancreatic, human chronic lymphocytic leukemia, acute or chronic myeloid leukemia, melanoma and other cancers through the administration of a therapeutically effective amount of a selective PPARα antagonist. The compounds and pharmaceutical compositions of the invention are also useful in the treatment of viral infections, such as HCV infections and HIV infections.

  本发明涉及一种具有化学式I的化合物及其药学上可接受的盐，该化合物在前列腺、乳腺、结肠、胰腺、人类慢性淋巴细胞白血病、急性或慢性髓细胞白血病、黑色素瘤和其他癌症的治疗中有用。该发明还包括包含化合物I的治疗有效量或其药学上可接受的盐的药物组合物。本发明还涉及治疗前列腺、乳腺、卵巢、肝脏、肾脏、结肠、胰腺、人类慢性淋巴细胞白血病、急性或慢性髓细胞白血病、黑色素瘤和其他癌症的方法。本发明还涉及通过给予选择性PPARα拮抗剂的治疗有效量来治疗前列腺、乳腺、卵巢、肝脏、肾脏、结肠、胰腺、人类慢性淋巴细胞白血病、急性或慢性髓细胞白血病、黑色素瘤和其他癌症的方法。该发明的化合物和药物组合物还可用于治疗病毒感染，如HCV感染和HIV感染。
• TRIAZOLONE COMPOUNDS AND USES THEREOF
  申请人：INCEPTION 2, INC.

  公开号：US20150080412A1

  公开（公告）日：2015-03-19

  The invention disclosed herein is directed to compounds of Formula (I) and pharmaceutically acceptable salts thereof, which are useful in the treatment of prostate, breast, colon, pancreatic, human chronic lymphocytic leukemia, melanoma and other cancers. The invention also comprises pharmaceutical compositions comprising a therapeutically effective amount of compound of Formula (I), or a pharmaceutically acceptable salt thereof. The invention disclosed herein is also directed to methods of treating prostate, breast, ovarian, liver, kidney, colon, pancreatic, human chronic lymphocytic leukemia, melanoma and other cancers. The invention disclosed herein is further directed to methods of treating prostate, breast, colon, pancreatic, chronic lymphocytic leukemia, melanoma and other cancers comprising administration of a of a therapeutically effective amount of a selective PPARα antagonist. The compounds and pharmaceutical compositions of the invention are also useful in the treatment of viral infections, such as HCV infections and HIV infections. The invention disclosed herein is also directed to a methods of preventing the onset of and/or recurrence of acute and chronic myeloid leukemia, as well as other cancers, comprising administration of a of a therapeutically effective amount of a selective PPARα antagonist.

  本发明涉及公式(I)化合物及其药学上可接受的盐，用于治疗前列腺、乳腺、结肠、胰腺、人类慢性淋巴细胞白血病、黑色素瘤和其他癌症。本发明还包括含有公式(I)化合物或其药学上可接受的盐的治疗有效量的药物组合物。本发明还涉及治疗前列腺、乳腺、卵巢、肝脏、肾脏、结肠、胰腺、人类慢性淋巴细胞白血病、黑色素瘤和其他癌症的方法。本发明还涉及通过给予选择性PPARα拮抗剂的治疗有效量来治疗前列腺、乳腺、结肠、胰腺、慢性淋巴细胞白血病、黑色素瘤和其他癌症的方法。本发明的化合物和药物组合物还可用于治疗病毒感染，如HCV感染和HIV感染。本发明还涉及通过给予选择性PPARα拮抗剂的治疗有效量来预防急性和慢性骨髓性白血病以及其他癌症的发生和/或复发的方法。