(E)-5-(3-(4-methoxyphenyl)allylidene)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: (E)-5-(3-(4-methoxyphenyl)allylidene)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
• 英文别名: 5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• 化学式: C₁₆H₁₆N₂O₄
• 分子量: 300.314
• InChiKey: SNWSLOFPOOSCPR-SNAWJCMRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  66.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (E)-5-(3-(4-methoxyphenyl)allylidene)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione 生成
  参考文献：
  名称：

  10.1039/d4ce00233d

  摘要：

  DOI：

  10.1039/d4ce00233d
• 作为产物：
  描述：

  4-甲氧基苯甲醛 以 乙醇 、 甲苯 为溶剂， 反应 12.0h， 生成 (E)-5-(3-(4-methoxyphenyl)allylidene)-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
  参考文献：
  名称：

  Palladium-Catalyzed [5 + 2] Annulation of Vinylethylene Carbonates with Barbiturate-Derived Alkenes

  摘要：

  A palladium/XantPhos-catalyzed [5 + 2] annulation of VECs with electron-deficient alkenes having an isolated carbon-carbon double bond has been developed to afford spirobarbiturate-tetrahydrooxepines. This study provides an expedient assembly of biologically interesting spirobarbiturate-tetrahydrooxepines. The easy scalability and versatile transformability of the reaction products were also exhibited.

  DOI：

  10.1021/acs.orglett.0c02508

文献信息

• COMPOUNDS FOR USE IN CANCER THERAPY
  申请人：Connor James R.

  公开号：US20150065531A1

  公开（公告）日：2015-03-05

  Provided are methods and compositions for use in therapy, and in particular for treating cancer, preferably drug-resistant cancer, and/or radiation resistant cancer. The compounds may be used for reducing tumor size in a mammalian subject and for inducing apoptosis in a tumor cell. The methods are effective on tumor cells that are resistant to drugs such as temozolomide, doxorubicin, and geldanamycin, as well as non-resistant tumor cells. Further provided are barbiturate and thiobarbiturates diene compounds for use in treating cancer, and uses, methods and compositions relating to these compounds.

  提供了用于治疗疾病的方法和成分，特别是用于治疗癌症，优选为耐药性癌症和/或放射线耐药性癌症。这些化合物可用于减小哺乳动物主体的肿瘤大小，并诱导肿瘤细胞凋亡。这些方法对于耐药性药物如替莫唑胺、多柔比星和格尔达纳霉素以及非耐药性肿瘤细胞都有效。此外，还提供了用于治疗癌症的巴比妥和硫代巴比妥二烯化合物，以及与这些化合物相关的用途、方法和组合物。
• Structure-Guided Design, Synthesis, and Antivirulence Assessment of Covalent <i>Staphylococcus aureus</i> Sortase A Inhibitors
  作者：Chuan Yue、Ziqi Yuan、Guobin Xu、Xiang-Na Guan、Bingyan Wei、Hequan Yao、Cai-Guang Yang、Tao Zhang

  DOI：10.1021/acs.jmedchem.3c01615

  日期：2024.1.25

  against Gram-positive bacterial infections. However, the development of potent small-molecule SrtA inhibitors is constrained owing to the limited understanding of the mode of action of inhibitors in the SrtA binding pocket. Herein, we designed and synthesized a novel class of covalent SrtA inhibitors based on the binding mode detailed in the X-ray crystal structure of the ML346/Streptococcus pyogenes

  分选酶 A (SrtA) 是细菌毒力调节所需的膜相关半胱氨酸转肽酶，可将表面蛋白锚定到细胞壁上，从而协助生物膜形成。 SrtA 是针对革兰氏阳性细菌感染的抗毒治疗的目标。然而，由于对 SrtA 结合口袋中抑制剂的作用模式了解有限，有效的小分子 SrtA 抑制剂的开发受到限制。在此，我们根据ML346 /化脓性链球菌SrtA 复合物的 X 射线晶体结构中详细描述的结合模式，设计并合成了一类新型共价 SrtA 抑制剂。 ML346类似物Y40对金黄色葡萄球菌SrtA 的抑制活性提高了 2 倍，并且在体外对生物膜形成具有优异的抑制作用。 Y40在体内保护大蜡螟幼虫免受金黄色葡萄球菌感染，同时在体外最小程度地减弱葡萄球菌的生长。我们的研究表明，共价 SrtA 抑制剂Y40是一种抗毒剂，可有效对抗金黄色葡萄球菌感染。
• BARBITURATE AND THIOBARBITURATE COMPOUNDS FOR USE IN CANCER THERAPY
  申请人：NUHOPE, LLC

  公开号：US20180134691A1

  公开（公告）日：2018-05-17

  Provided are methods and compositions for use in therapy, and in particular for treating cancer, preferably drug-resistant cancer, and/or radiation resistant cancer. The compounds may be used for reducing tumor size in a mammalian subject and for inducing apoptosis in a tumor cell. The methods are effective on tumor cells that are resistant to drugs such as temozolomide, doxorubicin, and geldanamycin, as well as non-resistant tumor cells. Further provided are barbiturate and thiobarbiturates diene compounds for use in treating cancer, and uses, methods and compositions relating to these compounds.
• US9878998B2
  申请人：——

  公开号：US9878998B2

  公开（公告）日：2018-01-30
• US9994554B2
  申请人：——

  公开号：US9994554B2

  公开（公告）日：2018-06-12