nilotinib | 1421681-19-7

• 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: nilotinib
• 英文别名: 4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
• CAS: 1421681-19-7
• 化学式: C₂₈H₂₅N₇O
• 分子量: 475.553
• InChiKey: KVTMDRDZMBVWNC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  36
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  97.6
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  4-甲基-3-[[4-(3-吡啶基)-2-嘧啶基]氨基]苯甲酸 在 氯化亚砜 作用下， 以 N-甲基吡咯烷酮 为溶剂， 生成 nilotinib
  参考文献：
  名称：

  Synthesis and biological evaluation of analogues of the kinase inhibitor nilotinib as Abl and Kit inhibitors

  摘要：

  The importance of the trifluoromethyl group in the polypharmacological profile of nilotinib was investigated. Molecular editing of nilotinib led to the design, synthesis and biological evaluation of analogues where the trifluoromethyl group was replaced by a proton, fluorine and a methyl group. While these analogues were less active than nilotinib toward Abl, their activity toward Kit was comparable, with the monofluorinated analogue being the most active. Docking of nilotinib and of analogues 2a-c to the binding pocket of Abl and of Kit showed that the lack of shape complementarity in Kit is compensated by the stabilizing effect from its juxtamembrane region. Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2012.11.111

文献信息

• NILOTINIB INTERMEDIATES AND PREPARATION THEREOF
  申请人：WANG Yanling

  公开号：US20100016590A1

  公开（公告）日：2010-01-21

  Intermediates of Nilotinib were prepared, including, for example, 3-(trifluoromethyl-5-(4-methyl-1H-imidazole-1-yl)-benzeneamine; 3-(4-(pyridin-3-yl)pyrimidin-2-ylamino) -4-methylbenzoyl halogen dihydrochloride; and N-(3-Bromo-5-trifluoromethylphenyl)-4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzamide. Nilotinib.3HCl and its crystalline forms are also described.

  尼洛替尼的中间体已经制备好，包括例如3-(三氟甲基-5-(4-甲基-1H-咪唑-1-基)-苯胺；3-(4-(吡啶-3-基)嘧啶-2-基氨基)-4-甲基苯甲酰卤代二盐酸盐；以及N-(3-溴-5-三氟甲基苯基)-4-甲基-3-[[4-(3-吡啶基)-2-嘧啶基]氨基]苯甲酰胺。另外还描述了尼洛替尼.3HCl及其结晶形式。
• NILOTINIB SALTS AND CRYSTALLINE FORMS THEREOF
  申请人：Piran Maytal

  公开号：US20130158059A1

  公开（公告）日：2013-06-20

  Nilotinib salts and crystalline forms thereof have been prepared and characterized.

  Nilotinib的盐和晶体形式已经被制备和表征。
• NILOTINIB HCL CRYSTALLINE FORMS
  申请人：Sterimbaum Greta

  公开号：US20130096304A1

  公开（公告）日：2013-04-18

  Crystalline forms of Nilotinib HCl are described.

  本文描述了尼洛替尼盐酸盐的结晶形式。
• Nilotinib Salts And Crystalline Forms Thereof
  申请人：Teva Pharmaceutical Industries Ltd.

  公开号：US20150099885A1

  公开（公告）日：2015-04-09

  Nilotinib salts and crystalline forms thereof have been prepared and characterized.

  Nilotinib的盐和其结晶形式已经被制备和表征。
• AMINOPYRIMIDINE INHIBITORS OF TYROSINE KINASE
  申请人：Zhang Chengzhi

  公开号：US20110053968A1

  公开（公告）日：2011-03-03

  The present invention relates to new aminopyrimidine inhibitors of tyrosine kinase activity, pharmaceutical compositions thereof, and methods of use thereof