二氯丙酸甲酯 | 205131-99-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 中文名称: 二氯丙酸甲酯
• 英文名称: 3-(2-ethyl-phenyl)-2-thioxo-2,3-dihydro-1H-quinazolin-4-one
• 英文别名: 3-(2-ethylphenyl)-2-mercaptoquinazolin-4(3H)-one；3-(2-ethylphenyl)-2-sulfanylidene-1H-quinazolin-4-one
• CAS: 205131-99-3；205132-00-9；177951-34-7
• 化学式: C₁₆H₁₄N₂OS
• mdl: MFCD01313715
• 分子量: 282.366
• InChiKey: AOAYKMHALLRULW-UHFFFAOYSA-N

物化性质

• 沸点：
  437.9±38.0 °C(Predicted)
• 密度：
  1.32±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  64.4
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-氯-1,2-丙二醇 、 二氯丙酸甲酯 在 sodium ethanolate 作用下， 生成 4(3H)-Quinazolinone, 2-[(2,3-dihydroxypropyl)thio]-3-(2-ethylphenyl)-
  参考文献：
  名称：

  Jira; Junghanel; Theiss, Pharmazie, 1996, vol. 51, # 5, p. 273 - 279

  摘要：

  DOI：

文献信息

• DIHYDROOROTATE DEHYDROGENASE AS ANTIFUNGAL DRUG TARGET AND QUINAZOLINONE-BASED INHIBITORS THEREOF
  申请人：Oliver Jason David

  公开号：US20110160231A1

  公开（公告）日：2011-06-30

  A method of identifying an antifungal agent which targets a DHODH protein (alias PyrE, dihydroorotate dehydrogenase, EC: 1.3.99.11) of a fungus comprising contacting a candidate substance with a fungal DHODH protein and determining whether the candidate substance binds or modulates the DHODH protein, wherein binding or modulation indicates that the candidate substance is an antifungal agent. Specific examples concern Aspergillus fumigatus and Candida albicans DHODH proteins. DHODH inhibitors with a Quinazolinone core are also disclosed.

  一种识别靶向真菌DHODH蛋白（别名PyrE，二氢乳酸脱氢酶，EC：1.3.99.11）的抗真菌剂的方法，包括将候选物质与真菌DHODH蛋白接触，并确定候选物质是否结合或调节DHODH蛋白，其中结合或调节表明候选物质是抗真菌剂。具体示例涉及 曲霉菌 和 白念珠菌 DHODH蛋白。还公开了具有喹唑啉酮核心的DHODH抑制剂。
• Combination therapy to enhance the anticancer efficacy of platinum drugs
  申请人：University of Pittsburgh-of the Commonwealth System of Higher Education

  公开号：US10478437B2

  公开（公告）日：2019-11-19

  The present invention relates to compositions and methods for reducing cell proliferation and/or promoting cell death. It is based, at least in part, on the discovery that in platinum drug-resistant cell lines, certain compounds, together with a second antiproliferative agent (e.g., cisplatin), act synergistically to promote apoptosis. Accordingly, the present invention provides for novel anticancer strategies.

  本发明涉及减少细胞增殖和/或促进细胞死亡的组合物和方法。本发明至少部分基于以下发现：在铂类药物耐药细胞系中，某些化合物与第二种抗增殖剂（如顺铂）一起发挥协同作用，促进细胞凋亡。因此，本发明提供了新的抗癌策略。
• Novel molecules for regulating cell death
  申请人：Nunnari Jodi

  公开号：US20050038051A1

  公开（公告）日：2005-02-17

  The present invention provides compounds capable of regulating apoptosis, e.g., via regulating mitochondrial fission or fusion. The present invention also provides methods of screening for compounds capable of regulating apoptosis and methods of treating conditions association with apoptosis.

  本发明提供了能够调节细胞凋亡的化合物，例如通过调节线粒体裂变或融合。本发明还提供了筛选能够调节细胞凋亡的化合物的方法以及治疗与细胞凋亡有关的疾病的方法。
• DIHYDROOROTATE DEHYDROGENASE AS ANTIFUNGAL DRUG TARGET
  申请人：F2G Limited

  公开号：EP2283151B1

  公开（公告）日：2017-03-08
• NOVEL MOLECULES FOR REGULATING CELL DEATH
  申请人：Nunnari Jodi

  公开号：US20080287473A1

  公开（公告）日：2008-11-20

  The present invention provides compounds capable of regulating apoptosis, e.g., via regulating mitochondrial fission or fusion. The present invention also provides methods of screening for compounds capable of regulating apoptosis and methods of treating conditions association with apoptosis.