2-amino-N-(4-(piperazin-1-yl)pyridin-3-yl)thiazole-4-carboxamide | 1023298-07-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 2-amino-N-(4-(piperazin-1-yl)pyridin-3-yl)thiazole-4-carboxamide
• 英文别名: 2-(6-Methoxy-1-Oxo-1,3-Dihydro-2h-Isoindol-2-Yl)-N-[4-(Piperazin-1-Yl)pyridin-3-Yl]-1,3-Thiazole-4-Carboxamide；2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-ylpyridin-3-yl)-1,3-thiazole-4-carboxamide
• CAS: 1023298-07-8
• 化学式: C₂₂H₂₂N₆O₃S
• 分子量: 450.521
• InChiKey: KLJVDMAOKMSBQX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  32
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  128
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  tert-butyl 4-[3-[[2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carbonyl]amino]pyridin-4-yl]piperazine-1-carboxylate 在 三氟乙酸 作用下， 以 neat (no solvent) 为溶剂， 反应 0.25h， 生成 2-amino-N-(4-(piperazin-1-yl)pyridin-3-yl)thiazole-4-carboxamide
  参考文献：
  名称：

  Structure-based design and optimization of 2-aminothiazole-4-carboxamide as a new class of CHK1 inhibitors

  摘要：

  Drug design efforts in the emerging 2-aminothiazole-4-carboxamide class of CHK1 inhibitors have uncovered specific combinations of key substructures within the molecule; resulting in significant improvements in cell-based activity while retaining a greater than one hundred-fold selectivity against CDK2. The X-ray crystal structure of a complex between compound 39 and the CHK1 protein detailing a 'U-shaped' topology and key interactions with the protein surface at the ATP site is also reported. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.02.108

文献信息

• [EN] MODULATORS OF CELL CYCLE CHECKPOINTS AND THEIR USE IN COMBINATION WITH CHECKPOINT KINASE INHIBITORS<br/>[FR] MODULATEURS DE POINTS DE CONTRÔLE DU CYCLE CELLULAIRE ET LEUR UTILISATION EN COMBINAISON AVEC DES INHIBITEURS DE KINASE DE POINT DE CONTRÔLE
  申请人：SCHERING CORP

  公开号：WO2011028638A1

  公开（公告）日：2011-03-10

  In its many embodiments, the present invention provides a novel class of pyrimidine analogs as targeted mechanism-based modulators of cell cycle checkpoints. Cancers and/or malignancies can be treated by administration of a cell cycle checkpoint modulator of the invention. Also discussed are suitable combinations of the cell cycle checkpoint modulator with a checkpoint kinase inhibitor to produce synergistic apoptosis in cancer cells. The invention also includes methods of treating cancers by administering the combination of the cell cycle checkpoint modulator and the checkpoint kinase inhibitor, pharmaceutical compositions comprising the cell cycle checkpoint modulator as well as combinations and pharmaceutical kits. An example cell cycle checkpoint modulator is shown below: formula (I).

  在其多种实施方式中，本发明提供了一种新型嘧啶类似物作为细胞周期检查点的靶向机制调节剂。通过给予该发明的细胞周期检查点调节剂，可以治疗癌症和/或恶性肿瘤。本发明还讨论了细胞周期检查点调节剂与检查点激酶抑制剂的合适组合，以产生对癌细胞的协同凋亡。本发明还包括通过给予细胞周期检查点调节剂和检查点激酶抑制剂的组合物来治疗癌症的方法，以及包含细胞周期检查点调节剂的制药组合物和组合物制药套件。下面是一个例子细胞周期检查点调节剂的公式（I）。
• 2-AMINOTHIAZOLE-4-CARBOXYLIC AMIDES AS PROTEIN KINASE INHIBITORS
  申请人：Shipps, JR. Gerald W.

  公开号：US20100130465A1

  公开（公告）日：2010-05-27

  The present invention relates to novel Anilinopiperazine Derivatives of formula (I), compositions comprising the Anilinopiperazine Derivatives, and methods for using the Anilinopiperazine Derivatives for treating or preventing a proliferative disorder, an anti-proliferative disorder, inflammation, arthritis, a central nervous system disorder, a cardiovascular disease, alopecia, a neuronal disease, an ischemic injury, a viral disease, a fungal infection, or a disorder related to the activity of a protein kinase.

  本发明涉及一种新型的Anilinopiperazine衍生物的公式(I)，包括该Anilinopiperazine衍生物的组合物，并且使用该Anilinopiperazine衍生物治疗或预防增生性疾病、抗增生性疾病、炎症、关节炎、中枢神经系统疾病、心血管疾病、脱发、神经疾病、缺血性损伤、病毒性疾病、真菌感染或与蛋白激酶活性相关的疾病的方法。
• ANTI-MITOTIC AGENT AND AURORA KINASE INHIBITOR COMBINATION AS ANTI-CANCER TREATMENT
  申请人：Basso-Porcaro Andrea Dawn

  公开号：US20100249030A1

  公开（公告）日：2010-09-30

  The present invention relates to a method of treating cancer by pretreatment with anti-mitotic agents followed by at least one aurora kinase inhibitor. Extensive illustrations are provided for the antimitotic agents and aurora kinase inhibitors that are useful in the inventive treatment.

  本发明涉及一种通过预先使用抗有丝分裂剂，然后再使用至少一种极化素激酶抑制剂来治疗癌症的方法。详细说明了在本发明治疗中有用的抗有丝分裂剂和极化素激酶抑制剂。
• MODULATORS OF CELL CYCLE CHECKPOINTS AND THEIR USE IN COMBINATION WITH CHECKPOINT KINASE INHIBITORS
  申请人：Merck Sharp & Dohme Corp.

  公开号：EP2473041B1

  公开（公告）日：2018-03-07
• US8318735B2
  申请人：——

  公开号：US8318735B2

  公开（公告）日：2012-11-27