2-(三氟乙酰基)环庚酮 | 82726-77-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2-(三氟乙酰基)环庚酮
• 英文名称: 2-(2,2,2-trifluoroacetyl)cycloheptanone
• 英文别名: 2-trifluoroacetylcycloheptanone；2-Trifluoracetylcycloheptanon；2-(Trifluoroacetyl)cycloheptanone；2-(2,2,2-trifluoroacetyl)cycloheptan-1-one
• CAS: 82726-77-0
• 化学式: C₉H₁₁F₃O₂
• 分子量: 208.18
• InChiKey: WMDLGLZRZCXLSM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 海关编码：
  2914700090

反应信息

• 作为反应物：
  描述：

  2-(三氟乙酰基)环庚酮 在 三乙烯二胺 、 一水合肼 作用下， 以 乙醇 、 二甲基亚砜 为溶剂， 生成 5-(3-amino-4-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridin-2-yl)-N-cyclohexyl-1,3,4-oxadiazol-2-amine
  参考文献：
  名称：

  A new series of HCV inhibitors based on a 2-(thieno[2,3b]pyridin-2-yl)-1,3,4-oxadiazole scaffold

  摘要：

  基于2-(噻吩[2,3-b]吡啶-2-基)-1,3,4-噁二唑骨架开发了一系列新的HCV抑制剂。

  DOI：

  10.1039/c6ra01179a
• 作为产物：
  描述：

  三氟乙酸乙酯 、 环庚酮 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 生成 2-(三氟乙酰基)环庚酮
  参考文献：
  名称：

  A new series of HCV inhibitors based on a 2-(thieno[2,3b]pyridin-2-yl)-1,3,4-oxadiazole scaffold

  摘要：

  基于2-(噻吩[2,3-b]吡啶-2-基)-1,3,4-噁二唑骨架开发了一系列新的HCV抑制剂。

  DOI：

  10.1039/c6ra01179a

文献信息

• [EN] EZH2 INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS DE EZH2 ET LEURS UTILISATIONS
  申请人：PIRAMAL ENTPR LTD

  公开号：WO2015110999A1

  公开（公告）日：2015-07-30

  The present invention provides compound of formula 1, or an isotopic form, a stereoisomer, a tautomer, a pharmaceutically acceptable salt, a solvate, a polymorph, a prodrug, S-oxide or N-oxide thereof. The invention also relates toprocesses for their preparation, to pharmaceutical compositions containing them and use of the compound of formula 1, in the treatment of diseases or disorders mediated by EZH2 (enhancer of zeste homolog 2), particularly cancer.

  本发明提供了式1的化合物，或其同位素形式、立体异构体、互变异构体、药学上可接受的盐、溶剂合物、多晶形态、前药、其S-氧化物或N-氧化物。该发明还涉及它们的制备方法，含有它们的药物组合物以及利用式1的化合物治疗由EZH2（增强子齐斯特同源物2）介导的疾病或紊乱。
• Fused 3-Hydroxy-3-trifluoromethylpyrazoles Inhibit Mutant Huntingtin Toxicity
  作者：Salvatore La Rosa、Tiziana Benicchi、Laura Bettinetti、Ilaria Ceccarelli、Enrica Diodato、Cesare Federico、Pasquale Fiengo、Davide Franceschini、Ozgun Gokce、Freddy Heitz、Giulia Lazzeroni、Ruth Luthi-Carter、Letizia Magnoni、Vincenzo Miragliotta、Carla Scali、Michela Valacchi

  DOI：10.1021/ml400251g

  日期：2013.10.10

  Here, we describe the selection and optimization of a chemical series active in both a full-length and a fragment-based Huntington's disease (HD) assay. Twenty-four thousand small molecules were screened in a phenotypic HD assay, identifying a series of compounds bearing a 3-hydroxy-3-trifluoromethylpyrazole moiety as able to revert the toxicity induced by full-length mutant Htt by up to 50%. A chemical exploration around the series led to the identification of compound 4f, which demonstrated to be active in a Htt171-82Qrat primary striatal neuron assay and a PC12-Exon-1 based assay. This compound was selected for testing in R6/2 mice, in which it was well-tolerated and showed a positive effect on body weight and a positive trend in preventing ventricular volume enlargment. These studies provide strong rationale for further testing the potential benefits of 3-hydroxy-3-trifluoromethylpyrazoles in treating HD.
• Syntheses and screening of some trifluoromethyl pyrazoles
  作者：Henry V. Secor、J. Fred. DeBardeleben

  DOI：10.1021/jm00292a032

  日期：1971.10
• Reactions of 2-perfluoroacylcycloalkanones with benzoylhydrazine
  作者：A. A. Petrov、V. V. Pakal’nis、I. V. Zerova、S. I. Yakimovich

  DOI：10.1134/s1070428016020202

  日期：2016.2
• A new series of HCV inhibitors based on a 2-(thieno[2,3b]pyridin-2-yl)-1,3,4-oxadiazole scaffold
  作者：Wei-Qiong Zuo、Ning-Yu Wang、Yong-xia Zhu、Li Liu、Kun-Jie Xiao、Li-Dan Zhang、Chao Gao、Zhi-Hao Liu、Xin-Yu You、Yao-Jie Shi、Cui-Ting Peng、Kai Ran、Hong Tang、Luo-Ting Yu

  DOI：10.1039/c6ra01179a

  日期：——

  A new series of HCV inhibitors based on a 2-(thieno[2,3-b]pyridin-2-yl)-1,3,4-oxadiazole scaffold was developed.

  基于2-(噻吩[2,3-b]吡啶-2-基)-1,3,4-噁二唑骨架开发了一系列新的HCV抑制剂。