2-甲基-5-三氟甲氧基苯胺 | 933674-93-2

• 物质功能分类: 有机原料 - 氨基化合物
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 2-甲基-5-三氟甲氧基苯胺
• 英文名称: 2-methyl-5-(trifluoromethoxy)aniline
• CAS: 933674-93-2
• 化学式: C₈H₈F₃NO
• 分子量: 191.153
• InChiKey: WSUXTASOGISSKI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  35.2
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302,H312,H315,H319,H332

反应信息

• 作为反应物：
  描述：

  2-甲基-5-三氟甲氧基苯胺 在 N-溴代丁二酰亚胺(NBS) 、 18-冠醚-6 、 potassium acetate 、 乙酸酐 、 亚硝酸异戊酯 作用下， 以 氯仿 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 生成 1-(5-bromo-6-trifluoromethoxy-1H-indazol-1-yl)ethanone
  参考文献：
  名称：

  Discovery, Optimization, and Biological Evaluation of 5-(2-(Trifluoromethyl)phenyl)indazoles as a Novel Class of Transient Receptor Potential A1 (TRPA1) Antagonists

  摘要：

  A high throughput screening campaign identified 5-(2-chlorophenyl)indazole compound 4 as an antagonist of the transient receptor potential A1 (TRPA1) ion channel with IC50 = 1.23 μM. Hit to lead medicinal chemistry optimization established the SAR around the indazole ring system, demonstrating that a trifluoromethyl group at the 2-position of the phenyl ring in combination with various substituents at the 6-position of the indazole ring greatly contributed to improvements in vitro activity. Further lead optimization resulted in the identification of compound 31, a potent and selective antagonist of TRPA1 in vitro (IC50 = 0.015 μM), which has moderate oral bioavailability in rodents and demonstrates robust activity in vivo in several rodent models of inflammatory pain.

  DOI：

  10.1021/jm401986p
• 作为产物：
  描述：

  4-三氟甲氧基甲苯 在 硫酸 、 palladium on activated charcoal 、 硝酸 、 甲酸铵 、 溶剂黄146 作用下， 以 乙醇 为溶剂， 反应 1.0h， 生成 2-甲基-5-三氟甲氧基苯胺
  参考文献：
  名称：

  Discovery, Optimization, and Biological Evaluation of 5-(2-(Trifluoromethyl)phenyl)indazoles as a Novel Class of Transient Receptor Potential A1 (TRPA1) Antagonists

  摘要：

  A high throughput screening campaign identified 5-(2-chlorophenyl)indazole compound 4 as an antagonist of the transient receptor potential A1 (TRPA1) ion channel with IC50 = 1.23 μM. Hit to lead medicinal chemistry optimization established the SAR around the indazole ring system, demonstrating that a trifluoromethyl group at the 2-position of the phenyl ring in combination with various substituents at the 6-position of the indazole ring greatly contributed to improvements in vitro activity. Further lead optimization resulted in the identification of compound 31, a potent and selective antagonist of TRPA1 in vitro (IC50 = 0.015 μM), which has moderate oral bioavailability in rodents and demonstrates robust activity in vivo in several rodent models of inflammatory pain.

  DOI：

  10.1021/jm401986p

文献信息

• [EN] N-PIPERIDIN-4-YL DERIVATIVES<br/>[FR] DÉRIVÉS DE N-PIPÉRIDINE-4-YL
  申请人：MSD OSS BV

  公开号：WO2013041457A1

  公开（公告）日：2013-03-28

  The invention relates to a N-piperidin-4-yl derivative having the general Formula I or a pharmaceutically acceptable salt thereof, to pharmaceutical compositions comprising the same and to the use of said N-piperidin-4-yl derivatives for the treatment and prevention of endometriosis, for the treatment and prevention of pre-menopausal and peri-menopausal hormone-dependent breast cancer, for contraception, or for the treatment of uterine fibroids or other menstrual-related disorders.

  该发明涉及具有一般式I的N-哌啶-4-基衍生物或其药用可接受的盐，以及包含相同的药物组合物，以及利用所述N-哌啶-4-基衍生物用于治疗和预防子宫内膜异位症，用于治疗和预防更年前和更年期激素依赖性乳腺癌，用于避孕，或用于治疗子宫肌瘤或其他与月经有关的疾病。
• [EN] TREATMENT OF MYC-DRIVEN CANCERS WITH GSPT1 DEGRADERS<br/>[FR] TRAITEMENT DE CANCERS ENTRAÎNÉS PAR MYC AVEC DES AGENTS DE DÉGRADATION GSPT1
  申请人：MONTE ROSA THERAPEUTICS AG

  公开号：WO2022152822A1

  公开（公告）日：2022-07-21

  The present disclosure relates to new methods to predict the responsiveness of cancer patients to GSPT1 negative modulators and thus determine the of efficacy GSPT1 negative modulators to treat cancer patients by determining the level of one or more biomarkers in samples of the patients. The present disclosure also relates to applications of these methods, which includes stratifying cancer malignancies, in particular identifying myc-driven cancers, and thereby devising optimized and personalized treatments for these cancer patients, as well as optimizing the selection of patient populations for respective clinical trials.

  本公开涉及新的方法来预测癌症患者对GSPT1负调节剂的反应性，从而通过确定患者样本中一个或多个生物标志物的水平来确定GSPT1负调节剂治疗癌症患者的有效性。本公开还涉及这些方法的应用，包括分层癌症恶性程度，特别是识别驱动肿瘤的myc，从而为这些癌症患者设计优化和个性化的治疗方案，以及优化选择患者人群进行相应的临床试验。
• [EN] ISOINDOLINONE COMPOUNDS<br/>[FR] COMPOSÉS D'ISOINDOLINONE
  申请人：MONTE ROSA THERAPEUTICS AG

  公开号：WO2022152821A1

  公开（公告）日：2022-07-21

  Disclosed herein are compound or pharmaceutically acceptable salts or stereoisomers thereof of formula (I). These compounds find use as modulators of cereblon, in particular in the treatment of abnormal cell growth in mammals, especially humans.

  本文揭示了公式(I)的化合物或药学上可接受的盐或其立体异构体。这些化合物可用作 cereblon 调节剂，特别是用于治疗哺乳动物，尤其是人类的异常细胞生长。
• [EN] SUBSTITUTED 4-PIPERIDINYL-IMIDAZO[4,5-B]PYRIDINES AND RELATED COMPOUNDS AND THEIR USE IN TREATING MEDICAL CONDITIONS<br/>[FR] 4-PIPÉRIDINYL-IMIDAZO[4,5-B]PYRIDINES SUBSTITUÉES ET COMPOSÉS APPARENTÉS ET LEUR UTILISATION DANS LE TRAITEMENT D'AFFECTIONS MÉDICALES
  申请人：IKENA ONCOLOGY INC

  公开号：WO2022187518A1

  公开（公告）日：2022-09-09

  The invention provides substituted 4-pipcridinyl-imidazo[4,5-b]pyridincs and related compounds, pharmaceutical compositions, their use for inhibiting ERK5 activity, and their use in the treatment of medical disorders, such as cancer.

  本发明提供了取代的4-哌嗪基咪唑[4,5-b]吡啶和相关化合物、药物组合物，它们用于抑制ERK5活性以及用于治疗医学疾病，如癌症。
• N-PIPERIDIN-4-YL DERIVATIVES
  申请人：Merck Sharp & Dohme B.V.

  公开号：EP3292110A1

  公开（公告）日：2018-03-14