5-(4-methoxy-trans-cinnamylidene)-barbituric acid | 100872-83-1

• 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: 5-(4-methoxy-trans-cinnamylidene)-barbituric acid
• 英文别名: 5-(4-Methoxy-trans-cinnamyliden)-barbitursaeure；(E)-5-(3-(4-methoxyphenyl)allylidene)pyrimidine-2,4,6(1H,3H,5H)-trione；5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
• CAS: 100872-83-1
• 化学式: C₁₄H₁₂N₂O₄
• 分子量: 272.26
• InChiKey: IXYLVJHFJKDHRM-NSCUHMNNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  84.5
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4-甲氧基苯乙烯 在 三氯氧磷 作用下， 生成 5-(4-methoxy-trans-cinnamylidene)-barbituric acid
  参考文献：
  名称：

  关于不对称茴香基次甲基中的乙烯基跃迁

  摘要：

  合成了11-茴香基-苯并戊醛，并提出了对甲氧基肉桂醛的改进方法。描述了各种不对称的茴香基次甲基。与类似的苯基次甲基的比较表明，甲氧基的红移影响随着乙烯基链的增加而降低。

  DOI：

  10.1002/hlca.19550380144

文献信息

• SHIKIMATE PATHWAY INHIBITORS AND THE USE THEREOF
  申请人：NATIONAL TSING HUA UNIVERSITY

  公开号：US20150141357A1

  公开（公告）日：2015-05-21

  The present invention relates to methods of inhibiting shikimate pathway, comprising administering to a subject a pharmaceutically acceptable composition comprising a compound having a formula: or pharmaceutically acceptable salts thereof. The present invention also provides a synergistic antibacterial composition containing compound

  本发明涉及抑制植酸途径的方法，包括向受试者施用含有以下结构式的化合物或其药学上可接受的盐的药学上可接受的组合物。本发明还提供了一种含有该化合物的协同抗菌组合物。
• 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.
• US7728222B2
  申请人：——

  公开号：US7728222B2

  公开（公告）日：2010-06-01