4-氨基-3-乙基-2-(三氟甲基)苯甲腈 | 697228-50-5

• 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: 4-氨基-3-乙基-2-(三氟甲基)苯甲腈
• 英文名称: 4-cyano-3-trifluoromethyl-2-ethyl-aniline
• 英文别名: 4-Amino-3-ethyl-2-(trifluoromethyl)benzonitrile
• CAS: 697228-50-5
• 化学式: C₁₀H₉F₃N₂
• 分子量: 214.19
• InChiKey: ZBZCMARVAOVEKE-UHFFFAOYSA-N

物化性质

• 沸点：
  296.2±40.0 °C(Predicted)
• 密度：
  1.27±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  49.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-氨基-3-乙基-2-(三氟甲基)苯甲腈 在 劳森试剂 、 氯化亚砜 、 sodium hydride 作用下， 以 丙酮 、 甲苯 为溶剂， 生成 N-(4-cyano-2-ethyl-3-trifluoromethyl-phenyl)-3-methyl-5-trifluoromethyl-3,4-dihydro-2H-pyrazole-3-carboximidothioic acid ethyl ester
  参考文献：
  名称：

  Serendipitous discovery of novel imidazolopyrazole scaffold as selective androgen receptor modulators

  摘要：

  A novel imidazolopyrazole derivative has been fortuitously discovered as potent selective androgen receptor modulator with in vivo efficacy. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.10.035
• 作为产物：
  描述：

  N-[2-ethyl-3-(trifluoromethyl)phenyl]acetamide 在 bis(dibenzylideneacetone)-palladium⁽⁰⁾ 盐酸 、 溴 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 4-氨基-3-乙基-2-(三氟甲基)苯甲腈
  参考文献：
  名称：

  Tandem optimization of target activity and elimination of mutagenic potential in a potent series of N-aryl bicyclic hydantoin-based selective androgen receptor modulators

  摘要：

  Pharmacokinctic studies in cynomolgus monkeys with a novel prototype selective androgen receptor modulator revealed trace amounts of an aniline fragment released through hydrolytic metabolism. This aniline fragment was determined to be mutagenic in an Ames assay. subsequent concurrent optimization for target activity and avoidance of mutagenicity led to the identification of a pharmacologically superior clinical candidate without mutagenic potential. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.01.076

文献信息

• NOVEL IMIDAZOLOPYRAZOLE DERIVATIVES USEFUL AS SELECTIVE ANDROGEN RECEPTOR MODULATORS
  申请人：Zhang Xuqing

  公开号：US20070197616A1

  公开（公告）日：2007-08-23

  The present invention is directed to novel imidazolopyrazole derivatives, pharmaceutical compositions containing them and their use in the treatment of disorders and conditions modulated by the androgen receptor.

  本发明涉及新型咪唑吡唑酮衍生物，含有它们的药物组合物以及它们在治疗受雄激素受体调节的疾病和症状中的用途。
• Novel heterocycle derivatives useful as selective androgen receptor modulators (SARMs)
  申请人：Zhang Xuqing

  公开号：US20060211756A1

  公开（公告）日：2006-09-21

  The present invention is directed to novel heterocycle derivatives, pharmaceutical compositions containing them and their use in the treatment of disorders and conditions modulated by the androgen receptor.

  本发明涉及新型杂环衍生物、包含它们的药物组合物以及它们在治疗受雄激素受体调节的疾病和病状中的应用。
• NOVEL HETEROCYCLE DERIVATIVES USEFUL AS SELECTIVE ANDROGEN RECEPTOR MODULATORS (SARMS)
  申请人：Zhang Xuqing

  公开号：US20090131365A1

  公开（公告）日：2009-05-21

  The present invention is directed to novel heterocycle derivatives, pharmaceutical compositions containing them and their use in the treatment of disorders and conditions modulated by the androgen receptor.

  本发明涉及新型杂环衍生物，包含它们的制药组合物以及它们在治疗受雄激素受体调节的疾病和病状中的应用。
• OPEN-CHAIN PROLYL UREA-RELATED MODULATORS OF ANDROGEN RECEPTOR FUNCTION
  申请人：Hamann G. Lawrence

  公开号：US20080108691A1

  公开（公告）日：2008-05-08

  There are provided nuclear hormone receptor modulating compounds of formula I wherein R 1 , R 2 , R 3 , X, Y, n and G are as described herein. Further provided are methods of using such compounds for the treatment of nuclear hormone receptor-associated conditions, such as age related diseases, for example sarcopenia, and also provided are pharmaceutical compositions containing such compounds. Other embodiments are also disclosed.

  提供了具有I式的核激素受体调节化合物，其中R1、R2、R3、X、Y、n和G如本文所述。还提供了使用这些化合物治疗核激素受体相关疾病的方法，例如与年龄相关的疾病，如肌肉萎缩症，同时还提供了含有这些化合物的制药组合物。还公开了其他实施例。
• Open chain prolyl urea-related modulators of androgen receptor function
  申请人：Hamann G. Lawrence

  公开号：US20050059652A1

  公开（公告）日：2005-03-17

  The invention provides for a pharmaceutical composition capable of modulating the androgen receptor comprising a compound of formula I wherein R 1 , R 2 , R 3 , X, Y, Z and G are as described herein. Further provided are methods of using such compounds for the treatment of nuclear hormone receptor-associated conditions, such as age related diseases, for example sarcopenia, and also provided are pharmaceutical compositions containing such compounds.

  本发明提供了一种能够调节雄激素受体的药物组合物，该组合物由式 I 化合物组成 其中 R 1 , R 2 , R 3 X、Y、Z 和 G 如本文所述。 此外，还提供了使用此类化合物治疗核激素受体相关疾病（如与年龄相关的疾病，例如肌肉疏松症）的方法，并提供了含有此类化合物的药物组合物。