4-phenethyloxybenzonitrile | 57928-64-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 4-phenethyloxybenzonitrile
• 英文别名: 4-phenethoxybenzonitrile；4-phenethyloxy-benzonitrile；4-Phenaethyloxy-benzoesaeure-nitril；4-Phenaethyloxy-benzonitril；4-(2-phenylethoxy)benzonitrile
• CAS: 57928-64-0
• 化学式: C₁₅H₁₃NO
• mdl: MFCD06626041
• 分子量: 223.274
• InChiKey: IVGUIZHVKSZZPB-UHFFFAOYSA-N

物化性质

• 熔点：
  94 °C
• 沸点：
  394.6±25.0 °C(Predicted)
• 密度：
  1.12±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  17
• 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：
  33
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-phenethyloxybenzonitrile 在 吡啶 、 calcium hydride 、 硫代乙酸 作用下， 以 乙醇 为溶剂， 反应 3.25h， 生成
  参考文献：
  名称：

  Design and optimization of hybrid of 2,4-diaminopyrimidine and arylthiazole scaffold as anticancer cell proliferation and migration agents

  摘要：

  Therapeutics of metastatic or triple-negative breast cancer are still challenging in clinical. Herein we demonstrated the design and optimization of a series of hybrid of 2,4-diaminopyrimidine and arylthiazole derivatives for their anti-proliferative properties against two breast cancer cell lines (MCF-7 as human breast cancer and MDA-MB-231 as triple-negative breast cancer). More importantly, some of those compounds with potent antiproliferative activities also indicated excellent inhibitory activities against MDA-MB-231 cell migration. These results suggested that the new series of hybridation of arylthiazoles and aminopyrimidines could be identified and developed as novel highly potential anticancer agents against the triple-negative breast cancer as well as metastatic one in the future. (C) 2015 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2015.04.027
• 作为产物：
  描述：

  苯乙醇 在 乙醇 、 氢溴酸 作用下， 生成 4-phenethyloxybenzonitrile
  参考文献：
  名称：

  Ashley et al., Journal of the Chemical Society, 1942, p. 103,107

  摘要：

  DOI：

文献信息

• [EN] AGONISTS AND ANTAGONISTS OF THE S1P5 RECEPTOR, AND METHODS OF USES THEREOF<br/>[FR] AGONISTES ET ANTAGONISTES DU RÉCEPTEUR S1P5, ET LEURS PROCÉDÉS D'UTILISATION
  申请人：ABBOTT LAB

  公开号：WO2010093704A1

  公开（公告）日：2010-08-19

  Disclosed are compounds that are agonists or antagonists of the S1P5 receptor, compositions comprising said compounds, and methods of using said compounds and compositions. In certain embodiments, said compounds are 1-benzylazetidine-3-carboxylic acid derivatives. In certain embodiments, said methods relate to the treatment of neuropatic pain and/or a neurodegenerative disorder. In certain embodiments, said compounds may be used in combination with a second therapeutic agent.

  本文披露了作为S1P5受体激动剂或拮抗剂的化合物，包括含有这些化合物的组合物，以及使用这些化合物和组合物的方法。在某些实施例中，这些化合物是1-苄基氮杂环丙氨酸衍生物。在某些实施例中，这些方法涉及治疗神经痛和/或神经退行性疾病。在某些实施例中，这些化合物可以与第二治疗剂结合使用。
• Discovery of LYS006, a Potent and Highly Selective Inhibitor of Leukotriene A₄ Hydrolase
  作者：Christian Markert、Gebhard Thoma、Honnappa Srinivas、Birgit Bollbuck、Rainer M. Lüönd、Wolfgang Miltz、Rudolf Wälchli、Romain Wolf、Jürgen Hinrichs、Christian Bergsdorf、Kamal Azzaoui、Carlos A. Penno、Kai Klein、Nathalie Wack、Petra Jäger、Franziska Hasler、Christian Beerli、Pius Loetscher、Janet Dawson、Grazyna Wieczorek、Shin Numao、Amanda Littlewood-Evans、Till A. Röhn

  DOI：10.1021/acs.jmedchem.0c01955

  日期：2021.2.25

  attempts, no LTA4H inhibitor has reached the market, yet. Herein, we disclose the discovery and preclinical profile of LYS006, a highly potent and selective LTA4H inhibitor. A focused fragment screen identified hits that could be cocrystallized with LTA4H and inspired a fragment merging. Further optimization led to chiral amino acids and ultimately to LYS006, a picomolar LTA4H inhibitor with exquisite

  胞质金属酶白三烯 A 4水解酶 (LTA4H) 是促炎白三烯 B 4 (LTB 4 ) 生物合成中的最终限速酶。临床前研究已证实这种酶是慢性炎症性疾病中有吸引力的药物靶点。尽管进行了多次尝试，但尚未有 LTA4H 抑制剂进入市场。在此，我们公开了 LYS006 的发现和临床前概况，LYS006 是一种高效、选择性的 LTA4H 抑制剂。聚焦片段筛选确定了可以与 LTA4H 共结晶的命中，并激发了片段合并。进一步优化产生了手性氨基酸，并最终产生了 LYS006，这是一种皮摩尔 LTA4H 抑制剂，具有出色的全血效力和持久的药效作用。由于其高选择性以及在体内低暴露量下完全抑制 LTB 4生成的能力，LYS006 具有成为同类最佳 LTA4H 抑制剂的潜力，目前正在进行炎症性痤疮、化脓性汗腺炎、溃疡性痤疮的 II 期临床试验。结肠炎和 NASH。
• MARINE SESSILE ORGANISM-REPELLING COMPOSITION
  申请人：BASSERU CHEMICAL CO., LTD.

  公开号：US20180072657A1

  公开（公告）日：2018-03-15

  A compound represented by the formula below: wherein R is selected from the group consisting of benzyl, C 3-11 alkyl, C 3-11 alkenyl, C 2-9 branched alkenyl, C 3-9 branched alkyl, and —CH 2 OAc.

  一个由以下公式表示的化合物：其中R从苯甲基、C3-11烷基、C3-11烯基、C2-9支链烯基、C3-9支链烷基和—CH2OAc组成的群体中选择。
• N-Heterocyclic carbene-mediated redox condensation of alcohols
  作者：Terumasa Kato、Shin-ichi Matsuoka、Masato Suzuki

  DOI：10.1039/c6cc04154j

  日期：——

  N-Heterocyclic carbenes (NHCs) with a variety of oxidants promote the Mitsunobu-type coupling reactions of alcohols with phenols, carboxylic acids, and phthalimide. Experiments using a chiral alcohol indicate that these reactions proceed via SN1 or SN2 pathways depending on the polarity of the used solvents. The NHCs are consumed as reducing reagents to form their oxides as readily separable byproducts

  具有各种氧化剂的N-杂环卡宾（NHC）可以促进醇与酚，羧酸和邻苯二甲酰亚胺的Mitsunobu型偶联反应。使用手性醇的实验表明，取决于所用溶剂的极性，这些反应通过SN1或SN2途径进行。NHC作为还原剂被消耗掉，形成易于分离的副产物的氧化物。
• [EN] 6-SUBSTITUTED 2,3,4,5-TETRAHYDRO-1H-BENZO[D]AZEPINES AS 5-HT2C RECEPTOR AGONISTS<br/>[FR] 2,3,4,5-TETRAHYDRO-1H-BENZO[D]AZEPINES SUBSTITUES EN POSITION 6 EN TANT QU'AGONISTES DE RECEPTEUR 5-HT2C
  申请人：LILLY CO ELI

  公开号：WO2005082859A1

  公开（公告）日：2005-09-09

  The present invention provides 6-substituted 2,3,4,5-tetrahydro-1H-benzo[d]azepines of Formula I as selective 5-HT2C receptor agonists for the treatment of 5-HT2C associated disorders including obesity, obsessive/compulsive disorder, depression, and anxiety: I where: R6 is -C=C-R10, -O-R12, -S-R14, or -NR24R25; and other substituents are as defined in the specification.

  本发明提供了公式I中的6-取代的2,3,4,5-四氢-1H-苯并[d]氮杂环庚烯作为选择性5-HT2C受体激动剂，用于治疗与5-HT2C相关的疾病，包括肥胖症、强迫症/强迫性障碍、抑郁症和焦虑症：I其中：R6为-C=C-R10，-O-R12，-S-R14或-NR24R25；其他取代基如规范中所定义。