N-(2-((4-tert-butylphenyl)amino)-1-(4-methoxyphenyl)-2-oxoethyl)-N-methyl-2-furamide

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: N-(2-((4-tert-butylphenyl)amino)-1-(4-methoxyphenyl)-2-oxoethyl)-N-methyl-2-furamide
• 英文别名: N-[2-(4-tert-butylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methylfuran-2-carboxamide
• 化学式: C₂₅H₂₈N₂O₄
• 分子量: 420.508
• InChiKey: VMFBHJUCESVLNW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  31
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  71.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-(allyl(methyl)amino)-N-(4-tert-butylphenyl)-2-(4-methoxyphenyl)acetamide 在 四(三苯基膦)钯 、 1,3-二甲基巴比妥酸 、 三乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 19.0h， 生成 N-(2-((4-tert-butylphenyl)amino)-1-(4-methoxyphenyl)-2-oxoethyl)-N-methyl-2-furamide
  参考文献：
  名称：

  Discovery of orally efficacious RORγt inverse agonists, part 1: Identification of novel phenylglycinamides as lead scaffolds

  摘要：

  A series of novel phenylglycinamides as retinoic acid receptor-related orphan receptor-gamma t (ROR gamma t) inverse agonists were discovered through optimization of a high-throughput screen hit 1. (R)-N-(2-((3,5-Difluoro-4-(trimethylsilyl)phenyl) amino)-1-(4-methoxyphenyl)-2-oxoethyl)-3-hydroxy-N-methylisoxazole-5-carboxamide (22) was identified as one of the best of these compounds. It displayed higher subtype selectivity and specificity over other nuclear receptors and demonstrated in vivo potency to suppress the transcriptional activity of ROR gamma t in a mouse PD (pharmacodynamic) model upon oral administration. (C) 2017 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2017.12.006

文献信息

• AMIDE COMPOUND
  申请人：Takeda Pharmaceutical Company Limited

  公开号：EP3018123A1

  公开（公告）日：2016-05-11

  The present invention relates to compound (I) or a salt thereof which has a RORγt inhibitory action. In the formula (I), each symbol is as defined in the specification.

  本发明涉及具有 RORγt 抑制作用的化合物 (I) 或其盐。式（I）中，各符号如说明书中所定义。
• Amide compound
  申请人：TAKEDA PHARMACEUTICAL COMPANY LIMITED

  公开号：US10472376B2

  公开（公告）日：2019-11-12

  The present invention relates to compound (I) or a salt thereof which has a RORγt inhibitory action. In the formula (I), each symbol is as defined in the specification.

  本发明涉及具有 RORγt 抑制作用的化合物 (I) 或其盐。式（I）中，各符号如说明书中所定义。
• Heterocyclic amide compounds having RORyT inhibitory action
  申请人：TAKEDA PHARMACEUTICAL COMPANY LIMITED

  公开号：US11053262B2

  公开（公告）日：2021-07-06

  The present invention relates to compound (I) or a salt thereof which has a RORγt inhibitory action. In the formula (I), each symbol is as defined in the specification.

  本发明涉及具有 RORγt 抑制作用的化合物 (I) 或其盐。式（I）中，各符号如说明书中所定义。