4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide | 1314640-65-7

• 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: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide
• 英文别名: 4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-3-(pyrimidin-5-ylethynyl)benzamide
• CAS: 1314640-65-7
• 化学式: C₂₇H₂₆F₃N₅O
• 分子量: 493.532
• InChiKey: ZXMWELALLBODEX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  36
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  61.4
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  3-碘-4-甲基苯甲酰氯 在 4-二甲氨基吡啶 、 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 生成 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide
  参考文献：
  名称：

  [EN] ALKYNE DERIVATIVES AS INHIBITORS OF C-ABL
  [FR] DÉRIVÉS D'ALCYNE SERVANT D'INHIBITEURS DE C-ABL

  摘要：

  本发明涉及式（I）的化合物，特别是式（II）和（III），它们是c-ABL的抑制剂。本发明还涉及包含这些化合物的制药组合物，以及它们在治疗或预防抑制c-ABL有益的医疗状况方面的使用。这些医疗状况包括神经退行性疾病和癌症。

  公开号：

  WO2022129913A1

文献信息

• Acetylenic Heteroaryl Compounds
  申请人：Wang Yihan

  公开号：US20130018046A1

  公开（公告）日：2013-01-17

  This invention relates to compounds of the general formula: in which the variable groups are as defined herein, and to their preparation and use.

  本发明涉及通式如下的化合物：其中变量基团如本文所定义，以及它们的制备和使用。
• [EN] ALKYNYLPYRIMIDINE OR ALKYNYLPYRIDINE COMPOUND, AND COMPOSITION AND APPLICATION THEREOF<br/>[FR] COMPOSÉ ALKYNYLPYRIMIDINE OU ALKYNYLPYRIDINE, ET COMPOSITION ET APPLICATION DE CELUI-CI<br/>[ZH] 炔基嘧啶或炔基吡啶类化合物、及其组合物与应用
  申请人：BEIJING SCITECH-MQ PHARMACEUTICALS LTD

  公开号：WO2020156283A1

  公开（公告）日：2020-08-06

  式(I)的炔基嘧啶或炔基吡啶类化合物或其药学可接受的盐、异构体、溶剂化物、结晶或前药，以及含有这些化合物的药物组合物和这些化合物或组合物在药物制备中的应用，所述药物可以作为ABL、ABL-T315I、KIT及VEGFR-2等激酶抑制剂用于治疗相关的疾病。
• Discovery of 5-(arenethynyl) hetero-monocyclic derivatives as potent inhibitors of BCR–ABL including the T315I gatekeeper mutant
  作者：Mathew Thomas、Wei-Sheng Huang、David Wen、Xiaotian Zhu、Yihan Wang、Chester A. Metcalf、Shuangying Liu、Ingrid Chen、Jan Romero、Dong Zou、Raji Sundaramoorthi、Feng Li、Jiwei Qi、Lisi Cai、Tianjun Zhou、Lois Commodore、Qihong Xu、Jeff Keats、Frank Wang、Scott Wardwell、Yaoyu Ning、Joseph T. Snodgrass、Marc I. Broudy、Karin Russian、John Iuliucci、Victor M. Rivera、Tomi K. Sawyer、David C. Dalgarno、Tim Clackson、William C. Shakespeare

  DOI：10.1016/j.bmcl.2011.04.060

  日期：2011.6

  Ponatinib (AP24534) was previously identified as a pan-BCR-ABL inhibitor that potently inhibits the T315I gatekeeper mutant, and has advanced into clinical development for the treatment of refractory or resistant CML. In this study, we explored a novel series of five and six membered monocycles as alternate hinge-binding templates to replace the 6,5-fused imidazopyridazine core of ponatinib. Like ponatinib, these monocycles are tethered to pendant toluanilides via an ethynyl linker. Several compounds in this series displayed excellent in vitro potency against both native BCR-ABL and the T315I mutant. Notably, a subset of inhibitors exhibited desirable PK and were orally active in a mouse model of T315I-driven CML. (C) 2011 Elsevier Ltd. All rights reserved.
• COMPOSITIONS AND METHODS TO IMPROVE THE THERAPEUTIC BENEFIT OF SUBOPTIMALLY ADMINISTERED CHEMICAL COMPOUNDS INCLUDING SUBSTITUTED NAPHTHALIMIDES SUCH AS AMONAFIDE FOR THE TREATMENT OF IMMUNOLOGICAL, METABOLIC, INFECTIOUS, AND BENIGN OR NEOPLASTIC HYPERPROLIFERATIVE DISEASE CONDITIONS
  申请人：BROWN Dennis M.

  公开号：US20160067241A1

  公开（公告）日：2016-03-10

  The present invention describes methods and compositions for improving the therapeutic efficacy of therapeutic agents previously limited by suboptimal therapeutic performance by either improving efficacy as monotherapy or reducing side effects. Such methods and compositions are particularly applicable to naphthalimides such as amonafide or analogs, derivatives, or prodrugs thereof.
• US8461167B2
  申请人：——

  公开号：US8461167B2

  公开（公告）日：2013-06-11