3-甲氧基-4-(三氟甲氧基)苯甲醛 | 1261483-00-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-甲氧基-4-(三氟甲氧基)苯甲醛
• 英文名称: 3-methoxy-4-(trifluoromethoxy)benzaldehyde
• CAS: 1261483-00-4
• 化学式: C₉H₇F₃O₃
• 分子量: 220.148
• InChiKey: XAHZURBOVLDNLP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  3-甲氧基-4-(三氟甲氧基)苯甲醛 在 喹啉 、 水 、 sodium ethanolate 、 氯化二乙基铝 、 铜 、 sodium hydroxide 作用下， 以 甲醇 、 5,5-dimethyl-1,3-cyclohexadiene 、 乙醇 、 正己烷 、 二氯甲烷 为溶剂， 反应 41.5h， 生成 2-(2-(2-(benzyloxy)ethoxy)-4-chlorophenyl)-1-(6-methoxy-5-(trifluoromethoxy)-1H-indol-3-yl)ethanone
  参考文献：
  名称：

  [EN] MONO- OR DI-SUBSTITUTED INDOLE DERIVATIVES AS DENGUE VIRAL REPLICATION INHIBITORS
  [FR] DÉRIVÉS D'INDOLE MONOSUBSTITUÉS OU DISUBSTITUÉS UTILISÉS EN TANT QU'INHIBITEURS DE LA RÉPLICATION DU VIRUS DE LA DENGUE

  摘要：

  本发明涉及式（I）的单取代或双取代吲哚化合物，以及使用该化合物预防或治疗登革病毒感染的方法，还涉及该化合物作为药物的用途，更倾向于用作治疗或预防登革病毒感染的药物。本发明还涉及该化合物的药物组合物或配制物，以及用于作为药物的组合物或配制物，更倾向于用于预防或治疗登革病毒感染。本发明还涉及该化合物的制备方法。

  公开号：

  WO2017046255A1
• 作为产物：
  描述：

  4-(三氟甲氧基)苄醇 在 咪唑 、 四甲基乙二胺 、 四丁基氟化铵 、 仲丁基锂 、 potassium carbonate 、 pyridinium chlorochromate 作用下， 以 四氢呋喃 、 二氯甲烷 、 环己烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 21.83h， 生成 3-甲氧基-4-(三氟甲氧基)苯甲醛
  参考文献：
  名称：

  Structure–Activity Relationships of Antitubercular Nitroimidazoles. 3. Exploration of the Linker and Lipophilic Tail of ((S)-2-Nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl)-(4-trifluoromethoxybenzyl)amine (6-Amino PA-824).

  摘要：

  The (S)-2-nitro-6-(4-(trifluoromethoxy)benzyloxy)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine named PA-824 (1) has demonstrated antitubercular activity in vitro and in animal models and is currently in clinical trials. We synthesized derivatives at three positions of the 4-(trifluoromethoxy)benzylamino tail, and these were tested for whole-cell activity against both replicating and nonreplicating Mycobacterium tuberculosis (Mtb). In addition, we determined their kinetic parameters as substrates of the deazaflavin-dependent nitroreductase (Ddn) from Mtb that reductively activates these pro-drugs. These studies yielded multiple compounds with 40 nM aerobic whole cell activity and 1.6 mu M anaerobic whole cell activity: 10-fold improvements over both characteristics from the parent molecule. Some of these compounds exhibited enhanced solubility with acceptable stability to microsomal and in vivo metabolism. Analysis of the conformational preferences of these analogues using quantum chemistry suggests a preference for a pseudoequatorial orientation of the linker and lipophilic tail.

  DOI：

  10.1021/jm1010644

文献信息

• [EN] SUBSTITUTED INDOLE DERIVATIVES AS DENGUE VIRAL REPLICATION INHIBITORS<br/>[FR] DÉRIVÉS D'INDOLE SUBSTITUÉS UTILISÉS EN TANT QU'INHIBITEURS DE LA RÉPLICATION DU VIRUS DE LA DENGUE
  申请人：JANSSEN PHARMACEUTICALS INC

  公开号：WO2017167950A1

  公开（公告）日：2017-10-05

  The present invention concerns substituted indole derivatives, methods to prevent or treat dengue viral infections by using said compounds and also relates to said compounds for use as a medicine, more preferably for use as a medicine to treat or prevent dengue viral infections. The present invention furthermore relates to pharmaceutical compositions or combination preparations of the compounds, to the compositions or preparations for use as a medicine, more preferably for the prevention or treatment of dengue viral infections. The invention also relates to processes for preparation of the compounds.

  本发明涉及替代吲哚衍生物，通过使用所述化合物来预防或治疗登革病毒感染的方法，还涉及将所述化合物用作药物，更具体地用于治疗或预防登革病毒感染。本发明还涉及所述化合物的药物组合物或联合制剂，用于作为药物的组合物或制剂，更具体地用于预防或治疗登革病毒感染。该发明还涉及所述化合物的制备工艺。
• [EN] CDK2 INHIBITORS AND METHODS OF USING THE SAME<br/>[FR] INHIBITEURS DE CDK2 ET LEURS PROCÉDÉS D'UTILISATION
  申请人：CEDILLA THERAPEUTICS INC

  公开号：WO2022272106A1

  公开（公告）日：2022-12-29

  The present disclosure relates generally to Cyclin-dependent kinase 2 (CDK2) inhibiting chemical compounds and uses thereof in the inhibition of the activity of CDK2. The disclosure also provides pharmaceutically acceptable compositions comprising compounds disclosed herein and methods of using said compounds and compositions in the treatment of various disorders related to CDK2 activity.

  本公开涉及抑制Cyclin-dependent kinase 2（CDK2）活性的化学化合物及其在抑制CDK2活性方面的用途。本公开还提供了包含所披露化合物的药学上可接受的组合物以及使用上述化合物和组合物在治疗与CDK2活性相关的各种疾病方面的方法。
• Substituted indole derivatives as dengue viral replication inhibitors
  申请人：Janssen Pharmaceuticals, Inc.

  公开号：US10646469B2

  公开（公告）日：2020-05-12

  The present invention concerns substituted indole derivatives, methods to prevent or treat dengue viral infections by using said compounds and also relates to said compounds for use as a medicine, more preferably for use as a medicine to treat or prevent dengue viral infections. The present invention furthermore relates to pharmaceutical compositions or combination preparations of the compounds, to the compositions or preparations for use as a medicine, more preferably for the prevention or treatment of dengue viral infections. The invention also relates to processes for preparation of the compounds.

  本发明涉及取代的吲哚衍生物、使用所述化合物预防或治疗登革热病毒感染的方法，还涉及用作药物的所述化合物，更优选用作治疗或预防登革热病毒感染的药物。本发明还涉及所述化合物的药物组合物或组合制剂、用作药物的组合物或制剂，更优选用作预防或治疗登革热病毒感染的药物。本发明还涉及化合物的制备工艺。
• Mono- or di-substituted indole derivatives as dengue viral replication inhibitors
  申请人：Janssen Pharmaceuticals, Inc.

  公开号：US10696632B2

  公开（公告）日：2020-06-30

  The present invention relates to mono- or di-substituted indole compounds, methods to prevent or treat dengue viral infections by using the compounds and also relates to use of the compounds as a medicine, more preferably for use as a medicine to treat or prevent dengue viral infections. The present invention furthermore relates to pharmaceutical compositions or combination preparations of the compounds, to the compositions or preparations for use as a medicine, more preferably for the prevention or treatment of dengue viral infections. The invention also relates to processes for preparation of the compounds.

  本发明涉及单取代或二取代吲哚化合物、使用该化合物预防或治疗登革热病毒感染的方法，还涉及将该化合物用作药物，更优选用作治疗或预防登革热病毒感染的药物。本发明还涉及化合物的药物组合物或组合制剂、用作药物的组合物或制剂，更优选用作预防或治疗登革热病毒感染的药物。本发明还涉及化合物的制备工艺。
• MONO- OR DI-SUBSTITUTED INDOLE DERIVATIVES AS DENGUE VIRAL REPLICATION INHIBITORS
  申请人：Janssen Pharmaceuticals, Inc.

  公开号：EP3294738B1

  公开（公告）日：2021-04-07