1-(2-(benzyloxy)-4-bromophenyl)ethanone | 161385-97-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(2-(benzyloxy)-4-bromophenyl)ethanone
• 英文别名: 1-[2-(Benzyloxy)-4-bromophenyl]ethan-1-one；1-(4-bromo-2-phenylmethoxyphenyl)ethanone
• CAS: 161385-97-3
• 化学式: C₁₅H₁₃BrO₂
• mdl: MFCD25579578
• 分子量: 305.171
• InChiKey: DMTBJGHFJQZJQD-UHFFFAOYSA-N

物化性质

• 沸点：
  408.0±35.0 °C(Predicted)
• 密度：
  1.375±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.133
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-(2-(benzyloxy)-4-bromophenyl)ethanone 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 palladium on activated charcoal 、 盐酸羟胺 、 氢气 、 potassium acetate 、 sodium carbonate 、 三乙胺 作用下， 以 1,4-二氧六环 、 甲醇 、 乙醇 、 二氯甲烷 、 水 为溶剂， 反应 34.25h， 生成 N-[2-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-N'-{3'-hydroxy-4'-[(1E)-N-hydroxyethanimidoyl]-5,6-dimethoxybiphenyl-3-yl}urea
  参考文献：
  名称：

  Discovery of novel VEGFR-2 inhibitors. Part II: Biphenyl urea incorporated with salicylaldoxime

  摘要：

  A series of novel VEGFR-2 inhibitors containing oxime as hinge binding fragment were described. A strategy of pseudo six-membered ring formed through intramolecular hydrogen bond was employed to mimic the planar quinazoline. The oxime group was firstly introduced to interact with hinge region of VEGFR-2. Most of compounds tested showed moderate to high VEGFR-2 inhibitory activity. In particular, 121, 12p and 12y exhibited significant enzymatic inhibitory activity as well as potent antiproliferative activity against cancer cells. Molecular docking suggested that the salicylaldoxime formed two hydrogen bonds with hinge region. These biphenylureas could serve as promising lead compounds for developing novel anticancer agents. (C) 2014 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2014.11.032
• 作为产物：
  描述：

  3-溴乙酸苯酯 在 aluminum (III) chloride 、 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 生成 1-(2-(benzyloxy)-4-bromophenyl)ethanone
  参考文献：
  名称：

  Discovery of novel VEGFR-2 inhibitors. Part II: Biphenyl urea incorporated with salicylaldoxime

  摘要：

  A series of novel VEGFR-2 inhibitors containing oxime as hinge binding fragment were described. A strategy of pseudo six-membered ring formed through intramolecular hydrogen bond was employed to mimic the planar quinazoline. The oxime group was firstly introduced to interact with hinge region of VEGFR-2. Most of compounds tested showed moderate to high VEGFR-2 inhibitory activity. In particular, 121, 12p and 12y exhibited significant enzymatic inhibitory activity as well as potent antiproliferative activity against cancer cells. Molecular docking suggested that the salicylaldoxime formed two hydrogen bonds with hinge region. These biphenylureas could serve as promising lead compounds for developing novel anticancer agents. (C) 2014 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2014.11.032

文献信息

• [EN] FUSED TRICYCLIC COMPOUNDS AND USES THEREOF IN MEDICINE<br/>[FR] COMPOSÉS TRYCICLIQUES CONDENSÉS ET UTILISATIONS CORRESPONDANTES EN MÉDECINE
  申请人：SUNSHINE LAKE PHARMA CO LTD

  公开号：WO2018219356A1

  公开（公告）日：2018-12-06

  The present invention relates to a fused tricyclic compound and use thereof as a medicament, in particular as a medicament for the treatment and/or prevention of hepatitis B. Specifically, the invention relates to a compound having Formula (I) or a stereoisomer, a tautomer, an N-oxide, a solvate, a metabolite, a pharmaceutically acceptable salt or a prodrug thereof, wherein each variate is as defined in specification. The invention also relates to the use of the compound having Formula (I) or a stereoisomer, a tautomer, an N-oxide, a solvate, a metabolite, a pharmaceutically acceptable salt or a prodrug thereof as a medicament, especially as a medicament for the treatment and/or prevention of hepatitis B.

  本发明涉及一种融合三环化合物及其作为药物的用途，特别是作为治疗和/或预防乙型肝炎的药物。具体地，本发明涉及具有化学式（I）或其立体异构体、互变异构体、N-氧化物、溶剂合物、代谢物、药学上可接受的盐或其前药的化合物，其中每个变量如规范中所定义。本发明还涉及将具有化学式（I）或其立体异构体、互变异构体、N-氧化物、溶剂合物、代谢物、药学上可接受的盐或其前药用作药物，特别是作为治疗和/或预防乙型肝炎的药物。
• 稠合三环类化合物及其在药物中的应用
  申请人：广东东阳光药业有限公司

  公开号：CN110950860B

  公开（公告）日：2023-03-31

  本发明涉及一种稠合三环类化合物及其在药物中的应用，尤其是作为用于治疗和/或预防乙型肝炎的药物的应用。具体地说，本发明涉及通式(I)所示化合物或其立体异构体、互变异构体、氮氧化物、溶剂化物、代谢产物、药学上可接受的盐或它的前药，其中各变量如说明书所定义。本发明还涉及通式(I)所示化合物或其立体异构体、互变异构体、氮氧化物、溶剂化物、代谢产物、药学上可接受的盐或它的前药作为药物的用途，尤其是作为用于治疗和/或预防乙型肝炎的药物的用途。
• HISTONE ACETYLTRANSFERASE (HAT) INHIBITOR AND USE THEREOF
  申请人：Shanghai Institute of Materia Medica, Chinese Academy of Sciences

  公开号：EP3782995A1

  公开（公告）日：2021-02-24

  The present invention relates to a histone acetyltransferase (HAT) inhibitor. Provided are a compound represented by general formula I, a pharmaceutically acceptable salt, a stereoisomer, an enantiomer, a diastereomer, an atropisomer, a racemate, a polymorph, a solvate or an isotope-labeled compound (including deuterium substitution) thereof, a preparation method therefor, a pharmaceutical composition comprising the same, and use thereof in the treatment of various HAT-related diseases or conditions.

  本发明涉及一种组蛋白乙酰转移酶（HAT）抑制剂。提供了一种由通式I表示的化合物，其药学上可接受的盐，立体异构体，对映异构体，顺反异构体，对映异构体，消旋体，多晶型，溶剂合物或其同位素标记化合物（包括氘取代），以及其制备方法，包含相同的药物组成，以及在治疗各种HAT相关疾病或症状中的用途。
• Oxime derivatives as 5-lipoxygenase inhibitors
  申请人：ZENECA LIMITED

  公开号：EP0555068A1

  公开（公告）日：1993-08-11

  The invention concerns oxime derivatives of the formula I wherein R⁴ includes hydrogen, carboxy, carbamoyl, amino, cyano, trifluoromethyl, (1-4C)alkylamino, di-(1-4C)alkylamino and (1-4C)alkyl; R⁵ includes hydrogen, (1-4C)alkyl, (3-4C)alkenyl, (3-4C)alkynyl, (2-5C)alkanoyl, halogeno-(2-4C)alkyl and hydroxy-(2-4C)alkyl; Ar¹ is phenylene or a heteroaryl diradical; A¹ is a direct link to X¹, or A¹ is (1-4C)alkylene; X¹ is oxy, thio, sulphinyl or sulphonyl; Ar² is phenylene or a heteroaryl diradical; R¹ is (1-4C)alkyl, (3-4C)alkenyl or (3-4C)alkynyl; and R² and R³ together form a group of the formula -A²-x²-A³- which together with the carbon atom to which A² and A³ are attached define a ring having 5 or 6 ring atoms, wherein each of A² and A³ is (1-3C)alkylene and X² is oxy, thio, sulphinyl, sulphonyl or imino; or a pharmaceutically-acceptable salt thereof; processes for their manufacture; pharmaceutical compositions containing them and their use as 5-lipoxygenase inhibitors.

  本发明涉及式 I 的肟衍生物 其中 R⁴包括氢、羧基、氨基甲酰基、氨基、氰基、三氟甲基、(1-4C)烷基氨基、二(1-4C)烷基氨基和(1-4C)烷基； R⁵ 包括氢、(1-4C)烷基、(3-4C)烯基、(3-4C)炔基、(2-5C)烷酰基、卤素-(2-4C)烷基和羟基-(2-4C)烷基； Ar¹ 是亚苯基或二元杂芳基； A¹ 是与 X¹ 的直接连接，或 A¹ 是（1-4C）亚烷基； X¹ 是氧基、硫代、亚砜基或磺酰基； Ar² 是亚苯基或二元杂芳基； R¹ 是(1-4C)烷基、(3-4C)烯基或(3-4C)炔基；以及 R² 和 R³ 一起形成式 -A²-x²-A³- 的基团，该基团与 A² 和 A³ 所连接的碳原子一起定义了一个具有 5 或 6 个环原子的环，其中 A² 和 A³ 均为 (1-3C)亚烷基，X² 为氧基、硫代、亚砜基、磺酰基或亚氨基； 或其药学上可接受的盐； 它们的制造工艺；含有它们的药物组合物及其作为 5-脂氧合酶抑制剂的用途。
• Fused tricyclic compounds and uses thereof in medicine
  申请人：SUNSHINE LAKE PHARMA CO., LTD.

  公开号：US10966970B2

  公开（公告）日：2021-04-06

  A fused tricyclic compound and use thereof as a medicament, in particular as a medicament for the treatment and/or prevention of hepatitis B. Specifically, a compound having Formula (I) or a stereoisomer, a tautomer, an N-oxide, a solvate, a metabolite, a pharmaceutically acceptable salt or a prodrug thereof, wherein each variate is as defined in specification. The compound also includes a Formula (I) or a stereoisomer, a tautomer, an N-oxide, a solvate, a metabolite, a pharmaceutically acceptable salt or a prodrug thereof as a medicament, especially as a medicament for the treatment and/or prevention of hepatitis B.

  具体地说，一种具有式(I)或其立体异构体、同分异构体、N-氧化物、溶解物、代谢物、药学上可接受的盐或原药的化合物，其中各变体如说明书中所定义。该化合物还包括式（I）或其立体异构体、同分异构体、N-氧化物、溶解物、代谢物、药学上可接受的盐或原药，可作为药物，特别是作为治疗和/或预防乙型肝炎的药物。