6'-去甲基-6'-甲基羟基依托昔 | 349536-41-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 6'-去甲基-6'-甲基羟基依托昔
• 英文名称: 6'-Hydroxymethyletoricoxib
• 英文别名: 6-Hydroxymethyletoricoxib；[5-[5-chloro-3-(4-methylsulfonylphenyl)pyridin-2-yl]pyridin-2-yl]methanol
• CAS: 349536-41-0
• 化学式: C₁₈H₁₅ClN₂O₃S
• 分子量: 374.848
• InChiKey: SCVWZQQMIZJGJY-UHFFFAOYSA-N

物化性质

• 沸点：
  561.4±50.0 °C(Predicted)
• 密度：
  1.368±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  25
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  88.5
• 氢给体数：
  1
• 氢受体数：
  5

ADMET

代谢

6-羟基甲基二氢化托西布昔的人体代谢物包括(2S,3S,4S,5R)-6-[[5-[5-氯-3-(4-甲基磺酰基苯基)吡啶-2-基]吡啶-2-基]甲氧基]-3,4,5-三羟基氧杂环己烷-2-羧酸。

6-Hydroxymethyletoricoxib has known human metabolites that include (2S,3S,4S,5R)-6-[[5-[5-chloro-3-(4-methylsulfonylphenyl)pyridin-2-yl]pyridin-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

来源:NORMAN Suspect List Exchange

安全信息

• 储存条件：
  室温

反应信息

• 作为产物：
  描述：

  依托考昔 在 乙酸酐 、 间氯过氧苯甲酸 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 6'-去甲基-6'-甲基羟基依托昔
  参考文献：
  名称：

  In vitro metabolism considerations, including activity testing of metabolites, in the discovery and selection of the COX-2 inhibitor etoricoxib (MK-0663)

  摘要：

  Characterization of the metabolites of the COX-2 inhibitor etorieoxib (MK-0663 and L-791,456) produced in vitro indicate formation of an N-oxide pyridine: and hydroxymethyl pyridine that van further be glucuronidated or oxidized to an acid. Significant turnover is observed in human hepatocytes. Several CYPs are involved in the oxidative biotranformatiuns and. From in vitro studies, etoricoxib is not a potent CYP3A4 inducer or inhibitor. Based on an in vitro whole blood assay, none of the metabolites of etoricoxib inhibits COX-I or contributes significantly to the inhibition of COX-2. (C) 2001 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(01)00135-4

文献信息

• Deuterated etoricoxib, methods of manufacture, and use thereof
  申请人：Tremeau Pharmaceuticals, Inc.

  公开号：US11161833B1

  公开（公告）日：2021-11-02

  Disclosed herein are compounds, such as compounds of Formulae (I), (II), and (III), and d3-etoricoxib, and pharmaceutically acceptable salts, hydrates, solvates, polymorphs, co-crystals, metabolites, and prodrugs thereof, and compositions, methods, uses, and kits thereof. The compounds disclosed herein are COX inhibitors and are therefore useful for the treatment and/or prevention of various conditions (e.g., inflammation, pain, or fever).

  本文公开的是化合物，如式（I）、（II）和（III）化合物和 d3-etoricoxib，及其药学上可接受的盐、水合物、溶解物、多晶型物、共晶体、代谢物和原药，以及其组合物、方法、用途和试剂盒。本文公开的化合物是 COX 抑制剂，因此可用于治疗和/或预防各种疾病（如炎症、疼痛或发烧）。