4-[1-(4-fluorobenzyl)-1H-pyrrol-2-yl]-2,4-dioxobutyric acid | 251922-77-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 酮酸及其衍生物
• 英文名称: 4-[1-(4-fluorobenzyl)-1H-pyrrol-2-yl]-2,4-dioxobutyric acid
• 英文别名: L-731,988；4-[1-(4-fluorobenzyl)pyrrole-2-yl-]2,4-diketobutanoic acid；4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxo-butanoic acid；1H-Pyrrole-2-butanoic acid, 1-((4-fluorophenyl)methyl)-alpha,gamma-dioxo-；4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid
• CAS: 251922-77-7
• 化学式: C₁₅H₁₂FNO₄
• 分子量: 289.263
• InChiKey: PJIBKQJSMPMZCH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  21
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  76.4
• 氢给体数：
  1
• 氢受体数：
  5

文献信息

• [EN] HIV INTEGRASE INHIBITORS<br/>[FR] INHIBITEURS DE VIH INTEGRASE
  申请人：MERCK & CO., INC.

  公开号：WO1999062513A1

  公开（公告）日：1999-12-09

  (EN) Nitrogen-containing heteroaryl dioxo-butyric acid derivatives are described as inhibitors of HIV integrase and inhibitors of HIV replication. These compounds are useful in the prevention or treatment of infection by HIV and the treatment of AIDS, either as compounds, pharmaceutically acceptable salts, pharmaceutical composition ingredients, whether or not in combination with other antivirals, immunomodulators, antibiotics or vaccines. Methods of treating AIDS and methods of preventing or treating infection by HIV are also described.(FR) Cette invention a trait à des dérivés d'acide dioxo-butyrique hétéro-aryle contenant de l'azote, agissant en tant qu'inhibiteurs de VIH intégrase et de la réplication du VIH. Ces composés sont utilisés dans le cadre de la prévention et du traitement des infections par le VIH et du sida, que ce soit sous forme de composés, de sels acceptables du point de vue pharmaceutique ou d'ingrédients de composition pharmaceutique, seuls ou associés à d'autres antiviraux, immunorégulateurs, antibiotiques ou vaccins. L'invention concerne également des méthodes de traitement du sida ainsi que des méthodes de prévention et de traitement des infections par VIH.

  (EN) 描述了含氮杂环二酮丁酸衍生物作为HIV整合酶抑制剂和HIV复制抑制剂。这些化合物可用于预防或治疗HIV感染和治疗艾滋病，无论是作为化合物、药学上可接受的盐、药物组成成分，还是与其他抗病毒药物、免疫调节剂、抗生素或疫苗组合使用。还描述了治疗艾滋病的方法和预防或治疗HIV感染的方法。 (FR) 描述了含氮杂环二酮丁酸衍生物作为HIV整合酶抑制剂和HIV复制抑制剂。这些化合物可用于预防或治疗HIV感染和治疗艾滋病，无论是作为化合物、药学上可接受的盐、药物组成成分，还是与其他抗病毒药物、免疫调节剂、抗生素或疫苗组合使用。还描述了治疗艾滋病的方法和预防或治疗HIV感染的方法。
• Diketo acids with nucleobase scaffolds: anti-HIV replication inhibitors targeted at HIV integrase
  申请人：Nair Vasu

  公开号：US20070259823A1

  公开（公告）日：2007-11-08

  A new class of diketo acids constructed on nucleobase scaffolds, designed as inhibitors of HIV replication through inhibition of HIV integrase, is described. These compounds are useful in the prevention or treatment of infection by HIV and in the treatment of AIDS and ARC, either as the compounds, or as pharmaceutically acceptable salts, with pharmaceutically acceptable carriers, used alone or in combination with antivirals, immunomodulators, antibiotics, vaccines, and other therapeutic agents. Methods of treating AIDS and ARC and methods of treating or preventing infection by HIV are also described.

  描述了一种构建在核碱基支架上的新型二酮酸类化合物，设计用于通过抑制HIV整合酶来抑制HIV复制。这些化合物可作为化合物本身或作为药学上可接受的盐，与药学上可接受的载体单独或与抗病毒药物、免疫调节剂、抗生素、疫苗和其他治疗剂联合使用，用于预防或治疗HIV感染以及治疗艾滋病和ARC。还描述了治疗艾滋病和ARC以及预防或治疗HIV感染的方法。
• Inhibitor for enzyme having two divalent metal ions as active center
  申请人：Kiyama Ryuichi

  公开号：US20100068695A1

  公开（公告）日：2010-03-18

  A pharmaceutical composition for use as an inhibitor of an enzyme having two divalent metal ions as an active center was found. It is possible to inhibit the activity of an enzyme by a compound capable of chelating both of the two divalent metal ions.

  发现了一种用作酶抑制剂的药物组合物，该酶具有两个二价金属离子作为活性中心。通过化合物能够螯合这两个二价金属离子中的任意一个或两个，从而抑制酶的活性。
• Antiviral JAK inhibitors useful in treating or preventing retroviral and other viral infections
  申请人：Emory University

  公开号：US10022378B2

  公开（公告）日：2018-07-17

  Compounds, compositions, and methods of treatment and prevention of HIV infection are disclosed. The compounds are pyrrolo[2,3-b]pyridines and pyrrolo[2,3-b]pyrimidine JAK inhibitors. Combinations of these JAK inhibitors and additional antiretroviral compounds, such as NRTI, NNRTI, integrase inhibitors, entry inhibitors, protease inhibitors, and the like, are also disclosed. In one embodiment, the combinations include a combination of adenine, cytosine, thymidine, and guanine nucleoside antiviral agents, optionally in further combination with at least one additional antiviral agent that works via a different mechanism than a nucleoside analog. This combination has the potential to eliminate the presence of HIV in an infected patient.

  本研究公开了治疗和预防艾滋病毒感染的化合物、组合物和方法。这些化合物是吡咯并[2,3-b]吡啶和吡咯并[2,3-b]嘧啶 JAK 抑制剂。还公开了这些 JAK 抑制剂与其他抗逆转录病毒化合物（如 NRTI、NNRTI、整合酶抑制剂、入口抑制剂、蛋白酶抑制剂等）的组合。在一个实施方案中，组合物包括腺嘌呤、胞嘧啶、胸腺嘧啶和鸟嘌呤核苷类抗病毒剂的组合，可选择与至少一种通过与核苷类似物不同的机制起作用的额外抗病毒剂进一步组合。这种组合有可能消除感染病人体内的艾滋病毒。
• Antiviral JAK inhibitors useful in treating or preventing coronaviridae infections
  申请人：Emory University

  公开号：US11045474B2

  公开（公告）日：2021-06-29

  Compounds, compositions, and methods of treatment and prevention of HIV infection are disclosed. The compounds are pyrrolo[2,3-b]pyridines and pyrrolo[2,3-b]pyrimidine JAK inhibitors. Combinations of these JAK inhibitors and additional antiretroviral compounds, such as NRTI, NNRTI, integrase inhibitors, entry inhibitors, protease inhibitors, and the like, are also disclosed. In one embodiment, the combinations include a combination of adenine, cytosine, thymidine, and guanine nucleoside antiviral agents, optionally in further combination with at least one additional antiviral agent that works via a different mechanism than a nucleoside analog. This combination has the potential to eliminate the presence of HIV in an infected patient.

  本研究公开了治疗和预防艾滋病毒感染的化合物、组合物和方法。这些化合物是吡咯并[2,3-b]吡啶和吡咯并[2,3-b]嘧啶 JAK 抑制剂。还公开了这些 JAK 抑制剂与其他抗逆转录病毒化合物（如 NRTI、NNRTI、整合酶抑制剂、入口抑制剂、蛋白酶抑制剂等）的组合。在一个实施方案中，组合物包括腺嘌呤、胞嘧啶、胸腺嘧啶和鸟嘌呤核苷类抗病毒剂的组合，可选择与至少一种通过与核苷类似物不同的机制起作用的额外抗病毒剂进一步组合。这种组合有可能消除感染病人体内的艾滋病毒。