4-(2-Tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxyquinoline-3-carboxylic acid | 1300859-10-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 4-(2-Tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxyquinoline-3-carboxylic acid
• 英文别名: 4-(2-tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxyquinoline-3-carboxylic acid
• CAS: 1300859-10-2
• 化学式: C₂₆H₂₇N₃O₄
• 分子量: 445.518
• InChiKey: YUBFYZRIDIFPIG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  33
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  97.5
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  4-(2-Tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxyquinoline-3-carboxylic acid 在 叠氮磷酸二苯酯 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 1-[2-(1,1-dimethylethyl)phenyl]-7-(3,5-dimethyl-4-isoxazolyl)-8-(methyloxy)-1,3-dihydro-2H-imidazo[4,5-c]-1,5-naphthyridin-2-one
  参考文献：
  名称：

  From ApoA1 upregulation to BET family bromodomain inhibition: Discovery of I-BET151

  摘要：

  The discovery, synthesis and biological evaluation of a novel series of 7-isoxazoloquinolines is described. Several analogs are shown to increase ApoA1 expression within the nanomolar range in the human hepatic cell line HepG2. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.01.125
• 作为产物：
  描述：

  3-(3,5-dimethylisoxazol-4-yl)-4-methoxyaniline 在 二苯醚 、 sodium hydroxide 、 三氯氧磷 作用下， 以 乙醇 为溶剂， 反应 1.75h， 生成 4-(2-Tert-butylanilino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxyquinoline-3-carboxylic acid
  参考文献：
  名称：

  From ApoA1 upregulation to BET family bromodomain inhibition: Discovery of I-BET151

  摘要：

  The discovery, synthesis and biological evaluation of a novel series of 7-isoxazoloquinolines is described. Several analogs are shown to increase ApoA1 expression within the nanomolar range in the human hepatic cell line HepG2. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.01.125

文献信息

• [EN] IMIDAZO [4, 5-C] QUINOLINE DERIVATES AS BROMODOMAIN INHIBITORS<br/>[FR] DERIVES D'IMIDAZO [4, 5-C] QUINOLINE COMME INHIBITEURS DE BROMODOMAINE
  申请人：GLAXOSMITHKLINE LLC

  公开号：WO2011054846A1

  公开（公告）日：2011-05-12

  Novel compounds of Formula (I) and salts thereof, pharmaceutical compositions containing such compounds and their use in therapy.

  化合物的新颖结构式（I）及其盐，含有这种化合物的药物组合物以及它们在治疗中的应用。
• Imidazo [4, 5-C] Quinoline Derivatives As Bromodomain Inhibitors
  申请人：Bouillot Anne Marie Jeanne

  公开号：US20120232074A1

  公开（公告）日：2012-09-13

  Novel compounds of formula (I) and salts thereof, pharmaceutical compositions containing such compounds and their use in therapy.

  式(I)的新化合物及其盐，含有这些化合物的药物组合物以及它们在治疗中的用途。
• US8557984B2
  申请人：——

  公开号：US8557984B2

  公开（公告）日：2013-10-15
• From ApoA1 upregulation to BET family bromodomain inhibition: Discovery of I-BET151
  作者：Olivier Mirguet、Yann Lamotte、Frédéric Donche、Jérôme Toum、Françoise Gellibert、Anne Bouillot、Romain Gosmini、Van-Loc Nguyen、Delphine Delannée、Jonathan Seal、Florence Blandel、Anne-Bénédicte Boullay、Eric Boursier、Sandrine Martin、Jean-Marie Brusq、Gael Krysa、Alizon Riou、Rémi Tellier、Agnès Costaz、Pascal Huet、Yann Dudit、Lionel Trottet、Jorge Kirilovsky、Edwige Nicodeme

  DOI：10.1016/j.bmcl.2012.01.125

  日期：2012.4

  The discovery, synthesis and biological evaluation of a novel series of 7-isoxazoloquinolines is described. Several analogs are shown to increase ApoA1 expression within the nanomolar range in the human hepatic cell line HepG2. (C) 2012 Elsevier Ltd. All rights reserved.