2-(4-butylamino-2-methoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol | 1307740-94-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 2-(4-butylamino-2-methoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
• CAS: 1307740-94-8
• 化学式: C₁₄H₁₇F₆NO₂
• 分子量: 345.285
• InChiKey: CIQGVFBGLJPGGY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.22
• 重原子数：
  23.0
• 可旋转键数：
  6.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  41.49
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  2-(4-butylamino-2-methoxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol 在 sodium hydride 、 三乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 6.5h， 生成 N-butyl-N-[4-(2-benzyloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methoxyphenyl]-2-iodobenzamide
  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：

  丁基-(3-甲氧基-苯基)胺 、 六氟丙酮 在 对甲苯磺酸 作用下， 以 甲苯 为溶剂， 反应 10.0h， 以35%的产率得到2-(4-butylamino-2-methoxyphenyl)-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

• Structure–activity relationship-guided development of retinoic acid receptor-related orphan receptor gamma (RORγ)-selective inverse agonists with a phenanthridin-6(5H)-one skeleton from a liver X receptor ligand
  作者：Yuko Nishiyama、Masahiko Nakamura、Takashi Misawa、Madoka Nakagomi、Makoto Makishima、Minoru Ishikawa、Yuichi Hashimoto

  DOI：10.1016/j.bmc.2014.03.007

  日期：2014.5

  Retinoic acid receptor-related orphan receptors (RORs), which belong to the nuclear receptor superfamily, regulate many physiological processes, including hepatic gluconeogenesis, lipid metabolism, immune function and circadian rhythm. Since RORs resemble liver X receptors (LXRs) in the fold structure of their ligand-binding domains, we speculated that ROR-mediated transcription might be modulated by LXR ligands, in line with the multi-template hypothesis. Therefore, we screened our LXR ligand library for compounds with ROR ligand activity and identified a novel ROR ligand with a phenanthridin-6(5H)-one skeleton. Structure-activity relationship studies aimed at separating ROR inverse agonistic activity from LXR-agonistic activity enabled us to develop a series of ROR inverse agonists based on the phenanthridin-6(5H)-one skeleton, including a ROR gamma-selective inverse agonist. (C) 2014 Elsevier Ltd. All rights reserved.
• 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.