1-(4-氟-3-硝基苯基)丙烷-2-酮 | 1017060-22-8

• 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: 1-(4-氟-3-硝基苯基)丙烷-2-酮
• 英文名称: 1-(4-fluoro-3-nitrophenyl)propan-2-one
• 英文别名: 1-(4-fluoro-3-nitro-phenyl)-propan-2-one
• CAS: 1017060-22-8
• 化学式: C₉H₈FNO₃
• mdl: MFCD03410474
• 分子量: 197.166
• InChiKey: FKFGELGXHRGHPN-UHFFFAOYSA-N

物化性质

• 沸点：
  319.7±27.0 °C(Predicted)
• 密度：
  1.297±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  62.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-(4-氟-3-硝基苯基)丙烷-2-酮 在 palladium 10% on activated carbon 、 氢气 作用下， 以 乙酸乙酯 为溶剂， 以86%的产率得到1-(3-amino-4-fluorophenyl)propan-2-one
  参考文献：
  名称：

  Discovery of 1-(3,3-Dimethylbutyl)-3-(2-fluoro-4-methyl-5-(7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl)phenyl)urea (LY3009120) as a Pan-RAF Inhibitor with Minimal Paradoxical Activation and Activity against BRAF or RAS Mutant Tumor Cells

  摘要：

  The RAS-RAF-MEK-MAPK cascade is an essential signaling pathway, with activation typically mediated through cell surface receptors. The kinase inhibitors vemurafenib and dabrafenib, which target oncogenic BRAF V600E, have shown significant clinical efficacy in melanoma patients harboring this mutation, Because of paradoxical pathway activation, both agents were demonstrated to promote growth and metastasis of tumor cells with RAS mutations in preclinical models and are contraindicated for treatment of cancer patients with BRAF WT background, including patients with KRAS or NRAS Mutation. In order to eliminate the issues associated with paradoxical MAPK pathway activation and to provide therapeutic benefit to patients with RAS mutant cancers, we sought to identify a compound not only active against BRAF V600E but also wild. type BRAF and CRAF. On the basis of its superior in vitro and in vivo profile, compound 13 was selected for further development and is currently being evaluated in phase I clinical studies.

  DOI：

  10.1021/acs.jmedchem.5b00067
• 作为产物：
  描述：

  4-氟苯基丙酮 在 硝酸 作用下， 反应 1.0h， 以41%的产率得到1-(4-氟-3-硝基苯基)丙烷-2-酮
  参考文献：
  名称：

  [EN] RAF INHIBITOR COMPOUNDS
  [FR] COMPOSÉS INHIBITEURS DE RAF

  摘要：

  这项发明提供了化合物的公式(I)或其药用可接受的盐；包括公式(I)化合物的药物组合物；以及使用公式(I)化合物治疗特定癌症。

  公开号：

  WO2013134298A1

文献信息

• Therapeutic Compounds
  申请人：Brown William

  公开号：US20110086853A1

  公开（公告）日：2011-04-14

  Compounds of formula I or pharmaceutically acceptable salts thereof: wherein R 1 , R 2 , R 3 and R 4 are as defined in the specification as well as salts and pharmaceutical compositions including the compounds are prepared. They are useful in therapy, in particular in the management of pain.

  式I的化合物或其药用可接受的盐：其中R1、R2、R3和R4如说明书中定义的那样，以及包括这些化合物的盐和药物组合物已经准备好。它们在治疗中很有用，特别是在疼痛管理中。
• Raf inhibitor compounds
  申请人：Deciphera Pharmaceuticals, LLC

  公开号：US09187474B2

  公开（公告）日：2015-11-17

  This invention provides compounds of Formula (I) or a pharmaceutically acceptable salt thereof; pharmaceutical compositions comprising a compound of Formula (I); and use of a compound of Formula (I) for treating specified cancers.

  本发明提供公式(I)的化合物或其药学上可接受的盐；包括公式(I)化合物的药物组合物；以及使用公式(I)化合物治疗特定癌症的方法。
• RAF INHIBITOR COMPOUNDS
  申请人：Deciphera Pharmaceuticals, LLC

  公开号：US20150105367A1

  公开（公告）日：2015-04-16

  This invention provides compounds of Formula (I) or a pharmaceutically acceptable salt thereof; pharmaceutical compositions comprising a compound of Formula (I); and use of a compound of Formula (I) for treating specified cancers.

  该发明提供了式(I)的化合物或其药学上可接受的盐；包含式(I)化合物的制药组合物；以及使用式(I)化合物治疗特定癌症的方法。
• Univariant extrinsic initiator control system for microbes and an in vitro assembly of large recombinant DNA molecules from multiple components
  申请人：National University of Singapore

  公开号：US11180764B2

  公开（公告）日：2021-11-23

  The invention provides, inter alia, a nucleic acid (e.g. expression vector) that comprises at least a first coding sequence and a second coding sequence. Each conding sequence is under the control of an inducible promoter of defined strength. Different promoters can have different strengths. Each promoter is responsive to the same inducer. The invention also provides: methods of expressing coding regions, methods of making a product of a multi-enzyme pathway, and methods of optimizing the yield of a product of a multi-enzyme metabolic pathway using the nucleic acids provided by the invention. Also disclosed is a method of non-enzymatic gene cloning useful for practicing the invention.

  本发明特别提供了一种核酸（如表达载体），它至少包括一个第一编码序列和一个第二编码序列。每个编码序列都受强度确定的可诱导启动子控制。不同的启动子可以有不同的强度。每个启动子对相同的诱导剂有反应。本发明还提供了：表达编码区的方法、制造多酶途径产物的方法，以及使用本发明提供的核酸优化多酶代谢途径产物产量的方法。还公开了一种用于实施本发明的非酶基因克隆方法。
• [EN] NOVEL BENZIMIDAZOLE COMPOUND, PREPARATION METHOD THEREOF AND PHARMACEUTICAL COMPOSITION COMPRISING THE SAME<br/>[FR] NOUVEAU COMPOSÉ DE BENZIMIDAZOLE, SON PROCÉDÉ DE PRÉPARATION ET COMPOSITION PHARMACEUTIQUE LE CONTENANT
  申请人：CRYSTALGENOMICS INC

  公开号：WO2011099832A3

  公开（公告）日：2012-01-12