2-Oxo-2H-chromene-3-carboxylic acid 4-nitro-benzyl ester | 121987-82-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 2-Oxo-2H-chromene-3-carboxylic acid 4-nitro-benzyl ester
• 英文别名: 4-nitrobenzyl 2-oxo-2H-chromene-3-carboxylate；(4-nitrophenyl)methyl 2-oxochromene-3-carboxylate
• CAS: 121987-82-4
• 化学式: C₁₇H₁₁NO₆
• 分子量: 325.277
• InChiKey: ZHGPUIADACMQAN-UHFFFAOYSA-N

物化性质

• 溶解度：
  <0.7 [ug/mL]

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  98.4
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-硝基丙烷 、 2-Oxo-2H-chromene-3-carboxylic acid 4-nitro-benzyl ester 、 3-溴丙烯 在 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以83%的产率得到3-Allyl-4-nitromethyl-2-oxo-chroman-3-carboxylic acid 4-nitro-benzyl ester
  参考文献：
  名称：

  Bojilova, Anka; Kostadinova, Todorka; Ivanov, Christo, Liebigs Annalen der Chemie, 1989, p. 1041 - 1044

  摘要：

  DOI：

文献信息

• COMBINATION MEDICAMENT COMPRISING A PRODRUG AND INHALABLE CATALYST
  申请人：ETH Zurich

  公开号：EP3415523A1

  公开（公告）日：2018-12-19

  The invention relates to a prodrug compound consisting of a drug moiety comprising an amine or hydroxyl moiety and a protecting group moiety covalently linked to the amine or hydroxyl moiety. The drug moiety is effective in the treatment of cancer when the drug moiety is separated from the protecting group moiety. The protecting group moiety is cleavable from the amine or hydroxyl moiety by reaction with molecular hydrogen (H2) in the presence of a catalyst. The invention further relates to a combination medicament comprising the prodrug, a catalyst effecting reductive deprotection of the drug moiety, and optionally a reducing agent. In addition, the prodrug compound or the combination medicament are provided for use in a method of treatment or prevention of cancer. The protecting group has preferably one of the following formulas:

  本发明涉及一种原药化合物，其药物分子包括一个胺或羟基分子和一个与胺或羟基分子共价连接的保护基分子。当药物分子与保护基分子分离时，药物分子可有效治疗癌症。保护基可在催化剂存在下通过与分子氢（H2）反应从胺或羟基裂解。本发明还涉及一种组合药物，包括原药、对药物分子进行还原脱保护的催化剂和还原剂。此外，本发明还提供了用于治疗或预防癌症的原药化合物或组合药物。 保护基团最好具有以下式子之一：
• BOJILOVA, ANKA;KOSTADINOVA, TODORKA;IVANOV, CHRISTO, LIEBIGS ANN. CHEM.,(1989) N0, C. 1041-1043
  作者：BOJILOVA, ANKA、KOSTADINOVA, TODORKA、IVANOV, CHRISTO

  DOI：——

  日期：——
• [EN] COMBINATION MEDICAMENT COMPRISING A PRODRUG AND INHALABLE CATALYST<br/>[FR] ASSOCIATION MÉDICAMENTEUSE COMPRENANT UN PROMÉDICAMENT ET UN CATALYSEUR INHALABLE
  申请人：ETH ZUERICH

  公开号：WO2018229261A1

  公开（公告）日：2018-12-20

  The invention relates to a prodrug compound consisting of a drug moiety comprising an amine or hydroxyl moiety and a protecting group moiety covalently linked to the amine or hydroxyl moiety. The drug moiety is effective in the treatment of cancer when the drug moiety is separated from the protecting group moiety. The protecting group moiety is cleavable from the amine or hydroxyl moiety by reaction with molecular hydrogen (H2) in the presence of a catalyst. The invention further relates to a combination medicament comprising the prodrug, a catalyst effecting reductive deprotection of the drug moiety, and optionally a reducing agent. In addition, the prodrug compound or the combination medicament are provided for use in a method of treatment or prevention of cancer. The prodrug has preferably one of formulae (27b), (34b).