(5-溴-2-甲氧基苯基)-乙酸乙酯 | 863562-62-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: (5-溴-2-甲氧基苯基)-乙酸乙酯
• 英文名称: 5-bromo-2-methoxyphenylacetic acid ethyl ester
• 英文别名: (5-bromo-2-methoxy-phenyl)-acetic acid ethyl ester；(5-Brom-2-methoxy-phenyl)-essigsaeure-aethylester；Ethyl (5-bromo-2-methoxyphenyl)acetate；ethyl 2-(5-bromo-2-methoxyphenyl)acetate
• CAS: 863562-62-3
• 化学式: C₁₁H₁₃BrO₃
• 分子量: 273.126
• InChiKey: XBAGAMKDOKZRLK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  15
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (5-溴-2-甲氧基苯基)-乙酸乙酯 在 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 5-溴-2-甲氧基苯乙酸
  参考文献：
  名称：

  Lipophilic versus hydrogen-bonding effect in P3 on potency and selectivity of valine aspartyl ketones as caspase 3 inhibitors

  摘要：

  Caspase 3 is a cysteinyl protease that mediates apoptotic cell death. Its inhibition may have an important impact in the treatment of several degenerative diseases. The P, aspartic acid residue is a required element of recognition for this enzyme that was maintained constant along with the adjacent natural valine as the P-2 group. The thiobenzylmethylketone warhead on the aspartate was conveniently handled through solid-phase synthesis allowing modification in the P-3 region that eventually led to simpler derivatives with increased potency against caspase 3. The key to such an effect is the introduction of hydroxyl group alpha to the P3 carbonyl. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.116
• 作为产物：
  描述：

  乙醇 、 5-溴-2-甲氧基苯乙腈 在 盐酸 作用下， 生成 (5-溴-2-甲氧基苯基)-乙酸乙酯
  参考文献：
  名称：

  Paty, Bulletin de la Societe Chimique de France, 1938, vol. <5> 5, p. 1676,1682

  摘要：

  DOI：

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。
• 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。
• HETEROCYCLYL DERIVATIVES AND THEIR USE AS PROSTAGLANDIN D2 RECEPTOR MODULATORS
  申请人：Actelion Pharmaceuticals Ltd

  公开号：EP2794563B1

  公开（公告）日：2017-02-22
• US9505728B2
  申请人：——

  公开号：US9505728B2

  公开（公告）日：2016-11-29
• Lipophilic versus hydrogen-bonding effect in P3 on potency and selectivity of valine aspartyl ketones as caspase 3 inhibitors
  作者：Christophe Mellon、Reneé Aspiotis、Cameron W. Black、Christopher I. Bayly、Erich L. Grimm、André Giroux、Yongxin Han、Elise Isabel、Daniel J. McKay、Donald W. Nicholson、Dita M. Rasper、Sophie Roy、John Tam、Nancy A. Thornberry、John P. Vaillancourt、Steven Xanthoudakis、Robert Zamboni

  DOI：10.1016/j.bmcl.2005.05.116

  日期：2005.9

  Caspase 3 is a cysteinyl protease that mediates apoptotic cell death. Its inhibition may have an important impact in the treatment of several degenerative diseases. The P, aspartic acid residue is a required element of recognition for this enzyme that was maintained constant along with the adjacent natural valine as the P-2 group. The thiobenzylmethylketone warhead on the aspartate was conveniently handled through solid-phase synthesis allowing modification in the P-3 region that eventually led to simpler derivatives with increased potency against caspase 3. The key to such an effect is the introduction of hydroxyl group alpha to the P3 carbonyl. (c) 2005 Elsevier Ltd. All rights reserved.