2-(2-Isopropyl-5-methyl-2H-[1,2,4]triazol-3-yl)-8-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-4,5-dihydro-6-oxa-1,3a-diaza-benzo[e]azulene | 1282516-92-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-(2-Isopropyl-5-methyl-2H-[1,2,4]triazol-3-yl)-8-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-4,5-dihydro-6-oxa-1,3a-diaza-benzo[e]azulene
• 英文别名: 2-(1-isopropyl-3-methyl-1H-1,2,4-triazol-5-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine；2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
• CAS: 1282516-92-0
• 化学式: C₂₃H₃₀BN₅O₃
• 分子量: 435.334
• InChiKey: DIBMHZPSIUUNQH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.39
• 重原子数：
  32
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  76.2
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-(2-Isopropyl-5-methyl-2H-[1,2,4]triazol-3-yl)-8-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-4,5-dihydro-6-oxa-1,3a-diaza-benzo[e]azulene 、 1-(4-bromo-1H-imidazol-1-yl)-2-methylpropan-2-ol 以to give 252的产率得到1-(4-(2-(1-isopropyl-3-methyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)-1H-imidazol-1-yl)-2-methylpropan-2-ol
  参考文献：
  名称：

  Benzoxazepin PI3K inhibitor compounds and methods of use

  摘要：

  公式I中的苯并噁唑环化合物，包括立体异构体、几何异构体、互变异构体、溶剂化物、代谢物和其药学上可接受的盐，其中：Z1是CR1或N；Z2是CR2或N；Z3是CR3或N；Z4是CR4或N；而B是咪唑环、咪唑啉环或三唑环融合到苯并噁唑环上，用于抑制脂质激酶包括p110 alpha和PI3K的其他亚型，以及治疗由脂质激酶介导的癌症等疾病。公开了使用公式I中的化合物进行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病理条件的方法。

  公开号：

  US08785626B2
• 作为产物：
  描述：

  9-bromo-2-(4-methyl-1H-imidazol-2-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 potassium acetate 、 caesium carbonate 作用下， 以 二甲基亚砜 、 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 生成 2-(2-Isopropyl-5-methyl-2H-[1,2,4]triazol-3-yl)-8-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-4,5-dihydro-6-oxa-1,3a-diaza-benzo[e]azulene
  参考文献：
  名称：

  BENZOXAZEPIN COMPOUNDS SELECTIVE FOR PI3K P110 DELTA AND METHODS OF USE

  摘要：

  本句翻译为中文是：苯并恶唑啉I型化合物，包括立体异构体、几何异构体、互变异构体、代谢物以及药学上可接受的盐，对于抑制PI3K的δ异构体以及治疗由脂质激酶介导的疾病如炎症、免疫疾病和癌症是有用的。公开了使用I型化合物公式进行体外、原位和体内诊断、预防或治疗哺乳动物细胞中此类疾病或相关病理状况的方法。

  公开号：

  US20120245144A1

文献信息

• Benzoxazepin PI3K inhibitor compounds and methods of use
  申请人：Genentech, Inc.

  公开号：US08785626B2

  公开（公告）日：2014-07-22

  Benzoxazepin compounds of Formula I, 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 B is a pyrazolyl, imidazolyl, or triazolyl ring fused to the benzoxepin ring, 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中的苯并噁唑环化合物，包括立体异构体、几何异构体、互变异构体、溶剂化物、代谢物和其药学上可接受的盐，其中：Z1是CR1或N；Z2是CR2或N；Z3是CR3或N；Z4是CR4或N；而B是咪唑环、咪唑啉环或三唑环融合到苯并噁唑环上，用于抑制脂质激酶包括p110 alpha和PI3K的其他亚型，以及治疗由脂质激酶介导的癌症等疾病。公开了使用公式I中的化合物进行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病理条件的方法。
• Benzoxazepin compounds selective for PI3K P110 delta and methods of use
  申请人：Heffron Timothy

  公开号：US09090628B2

  公开（公告）日：2015-07-28

  Benzoxazepin Formula I compounds, including stereoisomers, geometric isomers, tautomers, metabolites and pharmaceutically acceptable salts thereof, are useful for inhibiting the delta isoform of PI3K, and for treating disorders mediated by lipid kinases such as inflammation, immunological disorders, and cancer. 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.

  Benzoxazepin Formula I 化合物，包括立体异构体、几何异构体、互变异构体、代谢物和药学上可接受的盐，用于抑制PI3K的delta亚型，以及用于治疗由脂质激酶介导的疾病，如炎症、免疫性疾病和癌症。本文揭示了使用Formula I化合物进行哺乳动物细胞内、原位和体内诊断、预防或治疗此类疾病或相关病理条件的方法。
• BENZOXAZEPIN COMPOUNDS SELECTIVE FOR PI3K P110 DELTA AND METHODS OF USE
  申请人：Heffron Timothy

  公开号：US20120245144A1

  公开（公告）日：2012-09-27

  Benzoxazepin Formula I compounds, including stereoisomers, geometric isomers, tautomers, metabolites and pharmaceutically acceptable salts thereof, are useful for inhibiting the delta isoform of PI3K, and for treating disorders mediated by lipid kinases such as inflammation, immunological disorders, and cancer. 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.

  本句翻译为中文是：苯并恶唑啉I型化合物，包括立体异构体、几何异构体、互变异构体、代谢物以及药学上可接受的盐，对于抑制PI3K的δ异构体以及治疗由脂质激酶介导的疾病如炎症、免疫疾病和癌症是有用的。公开了使用I型化合物公式进行体外、原位和体内诊断、预防或治疗哺乳动物细胞中此类疾病或相关病理状况的方法。
• BENZOXAZEPIN PI3K INHIBITOR COMPOUNDS AND METHODS OF USE
  申请人：Genentech, Inc.

  公开号：US20160052933A1

  公开（公告）日：2016-02-25

  Benzoxazepin compounds of Formula I, including stereoisomers, geometric isomers, tautomers, solvates, metabolites and pharmaceutically acceptable salts thereof, wherein: Z 1 is CR 1 or N; Z 2 is CR 2 or N; Z 3 is CR 3 or N; Z 4 is CR 4 or N; and B is a pyrazolyl, imidazolyl, or triazolyl ring fused to the benzoxepin ring, 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中的苯并噁唑环化合物，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；而B为与苯并噁唑环融合的吡唑基、咪唑基或三唑基环，可用于抑制脂质激酶，包括p110 alpha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。公开了使用公式I中化合物的方法，用于哺乳动物细胞中的体外、体内诊断、预防或治疗此类疾病或相关病理条件。