1-(2-(2-bromoethoxy)-5-fluorophenyl)ethan-1-one | 1282530-48-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(2-(2-bromoethoxy)-5-fluorophenyl)ethan-1-one
• 英文别名: 1-(2-(2-bromoethoxy)-5-fluorophenyl)ethanone；1-[2-(2-Bromoethoxy)-5-fluorophenyl]ethanone
• CAS: 1282530-48-6
• 化学式: C₁₀H₁₀BrFO₂
• 分子量: 261.091
• InChiKey: ZEUQGAIAUMESIN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-(2-(2-bromoethoxy)-5-fluorophenyl)ethan-1-one 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 以56.2%的产率得到7-氟-3,4-二氢-2H-苯并[b]氧杂环庚三烯-5-酮
  参考文献：
  名称：

  BENZOXEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE

  摘要：

  Formula I中的苯并氧杂环化合物，包括立体异构体、几何异构体、互变异构体、溶剂化合物、代谢物和其药学上可接受的盐，其中：Z1为CR1或N；Z2为CR2或N；Z3为CR3或N；Z4为CR4或N；其中（i）X1为N且X2为S，（ii）X1为S且X2为N，（iii）X1为CR7且X2为S，（iv）X1为S且X2为CR7；（v）X1为NR8且X2为N，（vi）X1为N且X2为NR8，（vii）X1为CR7且X2为O，（viii）X1为O且X2为CR7，（ix）X1为CR7且X2为C(R7)2，（x）X1为C(R7)2且X2为CR7；（xi）X1为N且X2为O，或（xii）X1为O且X2为N，用于抑制脂质激酶，包括p110α和PI3K的其他同工酶，并用于治疗由脂质激酶介导的癌症等疾病。公开了利用Formula I中的化合物在哺乳动物细胞中进行体外、体内和体内诊断、预防或治疗此类疾病或相关病理状况的方法。

  公开号：

  US20110076291A1
• 作为产物：
  描述：

  5-氟-2-羟基苯乙酮 、 1,2-二溴乙烷 在 potassium carbonate 作用下， 以 丁酮 为溶剂， 以21.9%的产率得到1-(2-(2-bromoethoxy)-5-fluorophenyl)ethan-1-one
  参考文献：
  名称：

  BENZOXEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE

  摘要：

  Formula I中的苯并氧杂环化合物，包括立体异构体、几何异构体、互变异构体、溶剂化合物、代谢物和其药学上可接受的盐，其中：Z1为CR1或N；Z2为CR2或N；Z3为CR3或N；Z4为CR4或N；其中（i）X1为N且X2为S，（ii）X1为S且X2为N，（iii）X1为CR7且X2为S，（iv）X1为S且X2为CR7；（v）X1为NR8且X2为N，（vi）X1为N且X2为NR8，（vii）X1为CR7且X2为O，（viii）X1为O且X2为CR7，（ix）X1为CR7且X2为C(R7)2，（x）X1为C(R7)2且X2为CR7；（xi）X1为N且X2为O，或（xii）X1为O且X2为N，用于抑制脂质激酶，包括p110α和PI3K的其他同工酶，并用于治疗由脂质激酶介导的癌症等疾病。公开了利用Formula I中的化合物在哺乳动物细胞中进行体外、体内和体内诊断、预防或治疗此类疾病或相关病理状况的方法。

  公开号：

  US20110076291A1

文献信息

• [EN] DOPAMINE D2 RECEPTOR LIGANDS<br/>[FR] LIGANDS DES RÉCEPTEURS DOPAMINERGIQUES D2
  申请人：BROAD INST INC

  公开号：WO2016100940A1

  公开（公告）日：2016-06-23

  The present invention relates to novel dopamine D2 receptor ligands. The invention further relates to functionally-biased dopamine D2 receptor ligands and the use of these compounds for treating or preventing central nervous system and systemic disorders associated with dysregulation of dopaminergic activity. The present invention relates to novel compounds that modulate dopamine D2 receptors. In particular, compounds of the present invention show functional selectivity at the dopamine D2 receptors and exhibit selectivity downstream of the D2 receptors, on the 0- arrestin pathway and/or on the cAMP pathway.

  本发明涉及新型多巴胺D2受体配体。该发明进一步涉及功能偏向的多巴胺D2受体配体以及利用这些化合物治疗或预防与多巴胺活性失调相关的中枢神经系统和全身性疾病。本发明涉及调节多巴胺D2受体的新型化合物。具体而言，本发明的化合物在多巴胺D2受体上显示功能选择性，并在D2受体下游、0-阿雷斯汀途径和/或cAMP途径上表现出选择性。
• Benzoxepin PI3K inhibitor compounds and methods of use
  申请人：F. Hoffman-La Roche AG

  公开号：US08263633B2

  公开（公告）日：2012-09-11

  Benzoxepin compounds of Formula I, and including stereoisomers, geometric isomers, tautomers, solvates, metabolites and pharmaceutically acceptable salts thereof, wherein: Z1 is CR1 or N; Z2 is CR2 or N; Z3 is CR3 or N; Z4 is CR4 or N; and where (i) X1 is N and X2 is S, (ii) X1 is S and X2 is N, (iii) X1 is CR7 and X2 is S, (iv) X1 is S and X2 is CR7; (v) X1 is NR8 and X2 is N, (vi) X1 is N and X2 is NR8, (vii) X1 is CR7 and X2 is O, (viii) X1 is O and X2 is CR7, (ix) X1 is CR7 and X2 is C(R7)2, (x) X1 is C(R7)2 and X2 is CR7; (xi) X1 is N and X2 is O, or (xii) X1 is O and X2 is N, are useful for inhibiting lipid kinases including p110 alpha and other isoforms of PI3K, and for treating disorders such as cancer mediated by lipid kinases. Methods of using compounds of Formula I for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  公式I中的苯并噁唑化合物，包括立体异构体、几何异构体、互变异构体、溶剂化物、代谢物和药学上可接受的盐，其中：Z1为CR1或N；Z2为CR2或N；Z3为CR3或N；Z4为CR4或N；其中（i）X1为N且X2为S，（ii）X1为S且X2为N，（iii）X1为CR7且X2为S，（iv）X1为S且X2为CR7；（v）X1为NR8且X2为N，（vi）X1为N且X2为NR8，（vii）X1为CR7且X2为O，（viii）X1为O且X2为CR7，（ix）X1为CR7且X2为C（R7）2，（x）X1为C（R7）2且X2为CR7；（xi）X1为N且X2为O，或（xii）X1为O且X2为N，对于抑制脂质激酶包括p110α和其他PI3K的亚型，并用于治疗由脂质激酶介导的癌症等疾病是有用的。公式I化合物的使用方法，用于哺乳动物细胞中的体外、原位和体内诊断、预防或治疗此类疾病，或相关的病理条件。
• Benzoxepin pi3k inhibitor compounds and methods of use
  申请人：F. Hoffmann-La Roche AG

  公开号：EP2784078A1

  公开（公告）日：2014-10-01

  Benzoxepin compounds of Formula I, and including stereoisomers, geometric isomers, tautomers, solvates, metabolites and pharmaceutically acceptable salts thereof, wherein: Z1 is CR1 or N; Z2 is CR2 or N; Z3 is CR3 or N; Z4 is CR4 or N; and where (i) X1 is N and X2 is S, (ii) X1 is S and X2 is N, (iii) X1 is CR7 and X2 is S, (iv) X1 is S and X2 is CR7; (v) X1 is NR8 and X2 is N, (vi) X1 is N and X2 is NR8, (vii) X1 is CR7 and X2 is O, (viii) X1 is O and X2 is CR7, (ix) X1 is CR7 and X2 is C(R7)2, (x) X1 is C(R7)2 and X2 is CR7; (xi) X1 is N and X2 is O, or (xii) X1 is O and X2 is N, are useful for inhibiting lipid kinases including p110 alpha and other isoforms of PI3K, and for treating disorders such as cancer mediated by lipid kinases. Methods of using compounds of Formula I for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  式 I 的苯氧西泮化合物，包括其立体异构体、几何异构体、同分异构体、溶 剂、代谢物和药学上可接受的盐，其中：Z1 是 CR1 或 N；Z2 是 CR2 或 N；Z3 是 CR3 或 N；Z4 是 CR4 或 N；以及 其中：(i) X1 是 N，X2 是 S；(ii) X1 是 S，X2 是 N；(iii) X1 是 CR7，X2 是 S；(iv) X1 是 S，X2 是 CR7；(v) X1 是 NR8，X2 是 N，(vi) X1 是 N，X2 是 NR8，(vii) X1 是 CR7，X2 是 O，(viii) X1 是 O，X2 是 CR7，(ix) X1 是 CR7，X2 是 C(R7)2，(x) X1 是 C(R7)2，X2 是 CR7；(xi) X1 是 N，X2 是 O，或 (xii) X1 是 O，X2 是 N，这些化合物可用于抑制脂质激酶，包括 p110 alpha 和 PI3K 的其他同工型，以及治疗由脂质激酶介导的疾病，如癌症。公开了使用式 I 化合物体外、原位和体内诊断、预防或治疗哺乳动物细胞中的此类疾病或相关病理状况的方法。
• Dopamine D2 receptor ligands
  申请人：The Broad Institute, Inc.

  公开号：US10633336B2

  公开（公告）日：2020-04-28

  The present invention relates to novel dopamine D2 receptor ligands. The invention further relates to functionally-biased dopamine D2 receptor ligands and the use of these compounds for treating or preventing central nervous system and systemic disorders associated with dysregulation of dopaminergic activity. The present invention relates to novel compounds that modulate dopamine D2 receptors. In particular, compounds of the present invention show functional selectivity at the dopamine D2 receptors and exhibit selectivity downstream of the D2 receptors, on the 0-arrestin pathway and/or on the cAMP pathway.

  本发明涉及新型多巴胺D2受体配体。本发明进一步涉及具有功能偏倚的多巴胺 D2 受体配体，以及使用这些化合物治疗或预防与多巴胺能活性失调相关的中枢神经系统和全身性疾病。本发明涉及调节多巴胺 D2 受体的新型化合物。特别是，本发明的化合物在多巴胺 D2 受体上表现出功能选择性，并在 D2 受体下游、0-arrestin 通路和/或 cAMP 通路上表现出选择性。
• DOPAMINE D2 RECEPTOR LIGANDS
  申请人：The Broad Institute Inc.

  公开号：EP3233077A1

  公开（公告）日：2017-10-25