2-(4-butylamino-2,3-dimethoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol | 1307741-30-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-(4-butylamino-2,3-dimethoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
• 英文别名: 2-(4-Butylamino-2,3-dimethoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol；2-[4-(butylamino)-2,3-dimethoxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• CAS: 1307741-30-5
• 化学式: C₁₅H₁₉F₆NO₃
• 分子量: 375.311
• InChiKey: LJSMWTJHYMMDCQ-UHFFFAOYSA-N

物化性质

• 沸点：
  394.7±42.0 °C(Predicted)
• 密度：
  1.308±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  25
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  50.7
• 氢给体数：
  2
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  2-(4-butylamino-2,3-dimethoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol 在 (氯亚甲基)二甲基氯化铵 、 palladium diacetate 、 sodium hydride 、 caesium carbonate 、 tricyclohexylphosphine tetrafluoroborate 作用下， 以 二氯甲烷 、 2,4-滴二甲胺盐 、 N,N-二甲基甲酰胺 为溶剂， 反应 10.5h， 生成 2-(2-benzyloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-5-butyl-3,4,8-trimethoxyphenanthridin-6(5H)-one
  参考文献：
  名称：

  Fused heterocyclic amido compounds as anti-hepatitis C virus agents

  摘要：

  We identified a fused heteroaromatic amido structure based on the phenanthridine skeleton as a superior scaffold for candidate drugs with potent anti-HCV activity. Among the compounds synthesized, a phenanthridine analogue with a 1,3-dioxolyl group (24) possessed the most potent anti-HCV activity (EC50 value: 50 nM), with acceptable cytotoxicity. The structural development and structure-activity relationships of these compounds are described. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.03.002
• 作为产物：
  描述：

  1-吲哚-2,3-二甲氧基苯 在 copper(l) iodide 、 potassium carbonate 、 对甲苯磺酸 、 L-脯氨酸 作用下， 以 二甲基亚砜 、 甲苯 为溶剂， 反应 25.0h， 生成 2-(4-butylamino-2,3-dimethoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
  参考文献：
  名称：

  Fused heterocyclic amido compounds as anti-hepatitis C virus agents

  摘要：

  We identified a fused heteroaromatic amido structure based on the phenanthridine skeleton as a superior scaffold for candidate drugs with potent anti-HCV activity. Among the compounds synthesized, a phenanthridine analogue with a 1,3-dioxolyl group (24) possessed the most potent anti-HCV activity (EC50 value: 50 nM), with acceptable cytotoxicity. The structural development and structure-activity relationships of these compounds are described. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.03.002

文献信息

• THERAPEUTIC AGENT FOR HEPATITIS C
  申请人：Baba Masanori

  公开号：US20120316342A1

  公开（公告）日：2012-12-13

  This invention provides a therapeutic agent for hepatitis C comprising, as an active ingredient, a compound having anti-HCV activity useful in treatment of hepatitis C. The therapeutic agent for hepatitis C comprises, as an active ingredient, a compound represented by formula (I) or a pharmaceutically acceptable salt thereof.

  这项发明提供了一种治疗丙型肝炎的药剂，其活性成分为具有抗丙型肝炎病毒活性的化合物，可用于治疗丙型肝炎。治疗丙型肝炎的药剂的活性成分包括由式（I）表示的化合物或其药用可接受的盐。
• [EN] THERAPEUTIC AGENT FOR HEPATITIS C<br/>[FR] AGENT THERAPEUTIQUE DE L'HEPATITE C
  申请人：UNIV KAGOSHIMA

  公开号：WO2011093483A1

  公开（公告）日：2011-08-04

  C型肝炎の治療に有用な抗HCV活性を有する化合物を有効成分とする、C型肝炎治療剤を提供する。 式（I）: で表される化合物又はその薬学的に許容される塩を有効成分とするC型肝炎治療剤。
• ANTI-SARS-COV-2 DRUG
  申请人：ONCOLYS BIOPHARMA, INC.

  公开号：US20230192622A1

  公开（公告）日：2023-06-22

  The present invention relates to an anti-SARS-CoV-2 drug including, as an active ingredient, a compound represented by formula (I): [wherein R 1 is C 1 -C 8 alkyl or the like; and R 2 -R 9 is hydrogen, halogen, hydroxyl, or Q-(C 1 -C 8 alkyl), (Q is O, NH, or S) or the like], or a pharmaceutically acceptable salt thereof.
• Fused heterocyclic amido compounds as anti-hepatitis C virus agents
  作者：Hiroshi Aoyama、Kazuyuki Sugita、Masahiko Nakamura、Atsushi Aoyama、Mohammed T.A. Salim、Mika Okamoto、Masanori Baba、Yuichi Hashimoto

  DOI：10.1016/j.bmc.2011.03.002

  日期：2011.4

  We identified a fused heteroaromatic amido structure based on the phenanthridine skeleton as a superior scaffold for candidate drugs with potent anti-HCV activity. Among the compounds synthesized, a phenanthridine analogue with a 1,3-dioxolyl group (24) possessed the most potent anti-HCV activity (EC50 value: 50 nM), with acceptable cytotoxicity. The structural development and structure-activity relationships of these compounds are described. (C) 2011 Elsevier Ltd. All rights reserved.