zanubrutinib 4-hydroxybenzoate | 2757114-31-9

• 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: zanubrutinib 4-hydroxybenzoate
• 英文别名: HC8C5AM58R；4-hydroxybenzoic acid;(7S)-2-(4-phenoxyphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• CAS: 2757114-31-9
• 化学式: C₇H₆O₃*C₂₇H₂₉N₅O₃
• 分子量: 609.682
• InChiKey: OBJHBBOMCXVQHT-FTBISJDPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.31
• 重原子数：
  45.0
• 可旋转键数：
  7.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  160.01
• 氢给体数：
  4.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  泽布替尼 、 对羟基苯甲酸 以 乙醇 、 乙酸乙酯 为溶剂， 反应 2.33h， 以86%的产率得到zanubrutinib 4-hydroxybenzoate
  参考文献：
  名称：

  [EN] MULTI-COMPONENT COMPOUNDS COMPRISING ZANUBRUTINIB AND A BENZOIC ACID DERIVATIVE
  [FR] COMPOSÉS À COMPOSANTS MULTIPLES COMPRENANT DU ZANUBRUTINIB ET UN DÉRIVÉ D'ACIDE BENZOÏQUE

  摘要：

  The present invention relates to compounds, comprising (S)-7-(1-acryloylpiperidin-4-yl)-2-(4- phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-α]pyrimidine-3-carboxamide (INN: zanubrutinib) and a benzoic acid derivative selected from 4-hydroxybenzoic acid and 3,4- dihydroxybenzoic acid and to crystalline forms thereof. Also provided are processes of producing said compounds and their crystalline forms. Furthermore, the invention relates to pharmaceutical compositions comprising the compounds of the present invention and at least one pharmaceutically acceptable excipient. The pharmaceutical compositions of the present invention can be used as medicaments, in particular for the treatment and/or prevention of B- cell proliferative diseases such as mantle cell lymphoma (MCL).

  公开号：

  WO2021259732A1