4-isothiocyanato-benzoic acid butyl ester | 698992-36-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-isothiocyanato-benzoic acid butyl ester
• 英文别名: 4-Isothiocyanato-benzoesaeure-butylester；butyl 4-isothiocyanatobenzoate；butyl-4-isothiocyanatobenzoate；butyl 4-isothicyanatobenzoate
• CAS: 698992-36-8
• 化学式: C₁₂H₁₃NO₂S
• mdl: MFCD08282679
• 分子量: 235.307
• InChiKey: CKWAGJXYHKPLKH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  16
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  70.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-isothiocyanato-benzoic acid butyl ester 在 potassium tert-butylate 作用下， 以 四氢呋喃 为溶剂， 反应 0.08h， 生成 4-[3-methyl-3-(2-phenoxy-acetyl)-thioureido]benzoic acid butyl ester
  参考文献：
  名称：

  Substituted aryl acylthioureas and related compounds; inhibitors of viral replication

  摘要：

  该发明提供了化合物和药用可接受的盐的公式I，其中变量A1、A2、R1、R2、V、W、X、Y和Z在此处定义。本文描述了公式I的某些化合物具有强效的抗病毒活性。该发明特别提供了公式I的化合物，这些化合物是对丙型肝炎病毒复制具有强效和/或选择性抑制作用的。该发明还提供了含有一个或多个公式I化合物、或这些化合物的盐、溶剂合物或酰化前药，以及一个或多个药用可接受的载体、辅料或稀释剂的药物组合物。该发明还包括通过向患有某些传染病的患者投与有效量的公式I化合物来减轻疾病或紊乱的症状或迹象的治疗方法。这些传染病包括病毒感染，特别是HCV感染。该发明特别包括治疗患有传染病的人类患者的方法，但也包括治疗其他动物，包括家畜和驯养的伴侣动物，患有传染病的方法。治疗方法包括单独使用公式I化合物作为活性剂或与一个或多个其他治疗剂联合使用公式I化合物。

  公开号：

  US20060025416A1
• 作为产物：
  描述：

  对氨基苯甲酸丁酯 生成 4-isothiocyanato-benzoic acid butyl ester
  参考文献：
  名称：

  47.取代基在化学反应中的抑制作用。第三部分 取代的芳基硫碳酰亚胺中异硫氰基的反应性

  摘要：

  DOI：

  10.1039/jr9340000178

文献信息

• [EN] SUBSTITUTED ARYL THIOUREAS AND RELEATED COMPOUNDS; INHIBITORS OF VIRAL REPLICATION<br/>[FR] ARYL THIO-UREES SUBSTITUEES ET COMPOSES ANALOGUES, INHIBITEURS DE LA REPLICATION VIRALE
  申请人：ACHILLION PHARMACEUTICALS INC

  公开号：WO2004046095A1

  公开（公告）日：2004-06-03

  The invention provides compounds and pharmaceutically acceptable salts of Formula I wherein the variables A1, A2, R1, R2, V, W, X, Y, and Z are defined herein. Certain compounds of Formula I described herein which possess potent antiviral activity. The invention particularly provides compounds of Formula I that are potent and/ or selective inhibitors of Hepatitis C virus replication. The invention also provides pharmaceutical compositions containing one or more compound of Formula I, or a salt, solvate, or acylated prodrug of such compounds, and one or more pharmaceutically acceptable carriers, excipients, or diluents. The invention further comprises methods of treating patients suffering from certain infectious diseases by administering to such patients an amount of a compound of Formula I effective to reduce signs or symptoms of the disease or disorder. These infectious diseases include viral infections, particularly HCV infections. The invention is particularly includes methods of treating human patients suffering from an infectious disease, but also encompasses methods of treating other animals, including livestock and domesticated companion animals, suffering from an infectious disease. Methods of treatment include administering a compound of Formula I as a single active agent or administering a compound of Formula I in combination with on or more other therapeutic agent.

  该发明提供了公式I的化合物和药用盐，其中变量A1、A2、R1、R2、V、W、X、Y和Z在此处被定义。本文描述了公式I的某些化合物具有强效的抗病毒活性。该发明特别提供了公式I的化合物，它们是对丙型肝炎病毒复制具有强效和/或选择性抑制作用的化合物。该发明还提供了含有一个或多个公式I的化合物，或者这些化合物的盐、溶剂化合物或酰化前药，以及一个或多个药用载体、赋形剂或稀释剂的药物组合物。该发明还包括通过向患有某些传染病的患者投予有效量的公式I的化合物来治疗这些患者的方法，以减少疾病或紊乱的症状。这些传染病包括病毒感染，特别是HCV感染。该发明特别包括治疗患有传染病的人类患者的方法，但也包括治疗其他动物，包括牲畜和家养伴侣动物，患有传染病的方法。治疗方法包括单独使用公式I的化合物作为活性剂，或者与一个或多个其他治疗剂联合使用公式I的化合物。
• Substituted aryl thioureas and related compounds; inhibitors of viral replication
  申请人：Chen Dawei

  公开号：US20060014836A1

  公开（公告）日：2006-01-19

  The invention provides compounds and pharmaceutically acceptable salts of Formula I wherein the variables A 1 , A 2 , R 1 , R 2 , V, W, X, Y, and Z are defined herein. Certain compounds of Formula I described herein which possess potent antiviral activity. The invention particularly provides compounds of Formula I that are potent and/or selective inhibitors of Hepatitis C virus replication. The invention also provides pharmaceutical compositions containing one or more compound of Formula I, or a salt, solvate, or acylated prodrug of such compounds, and one or more pharmaceutically acceptable carriers, excipients, or diluents. The invention further comprises methods of treating patients suffering from certain infectious diseases by administering to such patients an amount of a compound of Formula I effective to reduce signs or symptoms of the disease or disorder. These infectious diseases include viral infections, particularly HCV infections. The invention is particularly includes methods of treating human patients suffering from an infectious disease, but also encompasses methods of treating other animals, including livestock and domesticated companion animals, suffering from an infectious disease. Methods of treatment include administering a compound of Formula I as a single active agent or administering a compound of Formula I in combination with on or more other therapeutic agent.

  本发明提供了公式I的化合物和药物可接受的盐，其中变量A1、A2、R1、R2、V、W、X、Y和Z的定义在此处。本文所描述的公式I的某些化合物具有强大的抗病毒活性。本发明特别提供了公式I的化合物，这些化合物是强效和/或选择性的丙型肝炎病毒复制抑制剂。本发明还提供了含有一个或多个公式I的化合物、或这些化合物的盐、溶剂或酰化前药物以及一个或多个药学可接受的载体、赋形剂或稀释剂的制药组合物。本发明还包括通过向这些患者投予有效减少疾病或疾病症状的公式I化合物量来治疗某些传染病患者的方法。这些传染病包括病毒感染，特别是丙型肝炎病毒感染。本发明特别包括治疗人类患者感染病的方法，但也包括治疗其他动物，包括家畜和驯养的伴侣动物感染病的方法。治疗方法包括单独使用公式I的化合物作为活性剂或与一个或多个其他治疗剂联合使用公式I的化合物。
• SUBSTITUTED ARYL ACYLTHIOUREAS AND RELATED COMPOUNDS; INHIBITORS OF VIRAL REPLICATION
  申请人：Phadke Avinash

  公开号：US20090023730A1

  公开（公告）日：2009-01-22

  The invention provides compounds and pharmaceutically acceptable salts of Formula I wherein the variables A 1 , A 2 , R 1 , R 2 , V, W, X, Y, and Z are defined herein. Certain compounds of Formula I described herein which possess potent antiviral activity. The invention particularly provides compounds of Formula I that are potent and/or selective inhibitors of Hepatitis C virus replication. The invention also provides pharmaceutical compositions containing one or more compound of Formula I, or a salt, solvate, or acylated prodrug of such compounds, and one or more pharmaceutically acceptable carriers, excipients, or diluents. The invention further comprises methods of treating patients suffering from certain infectious diseases by administering to such patients an amount of a compound of Formula I effective to reduce signs or symptoms of the disease or disorder. These infectious diseases include viral infections, particularly HCV infections. The invention is particularly includes methods of treating human patients suffering from an infectious disease, but also encompasses methods of treating other animals, including livestock and domesticated companion animals, suffering from an infectious disease. Methods of treatment include administering a compound of Formula I as a single active agent or administering a compound of Formula I in combination with on or more other therapeutic agent.

  本发明提供了式I的化合物和药学上可接受的盐，其中变量A1、A2、R1、R2、V、W、X、Y和Z在此定义。本文所描述的式I的某些化合物具有强效的抗病毒活性。本发明特别提供了式I的化合物，它们是强效和/或选择性的丙型肝炎病毒复制抑制剂。本发明还提供了含有式I的一个或多个化合物，或这些化合物的盐、溶剂合物或酰化前药的药物组合物，以及一个或多个药学上可接受的载体、赋形剂或稀释剂的制剂。本发明还包括通过向这些患者投与有效量的式I的化合物来治疗患有某些传染性疾病的患者的方法，以减轻疾病或失调的症状。这些传染性疾病包括病毒感染，特别是丙型肝炎病毒感染。本发明特别包括治疗患有传染性疾病的人类患者的方法，但也包括治疗其他动物，包括牲畜和家养伴侣动物，患有传染性疾病的方法。治疗方法包括将式I的化合物作为单一活性剂或将式I的化合物与一个或多个其他治疗剂联合使用。
• Structure-Activity Relationships (SAR) Research of Thiourea Derivatives as Dual Inhibitors Targeting both HIV-1 Capsid and Human Cyclophilin A
  作者：Kan Chen、Zhiwu Tan、Meizi He、Jiebo Li、Shixing Tang、Indira Hewlett、Fei Yu、Yinxue Jin、Ming Yang

  DOI：10.1111/j.1747-0285.2010.00981.x

  日期：——

  HIV‐1 capsid (CA) and human cyclophilin A (CypA) play important roles in HIV‐1 assembly and disassembly processes, which are critical in HIV‐1 replication. Based on the discovery of thiourea derivatives targeting both of the two proteins and indicating effective inhibitory activities in our group, we designed and synthesized a new class of thiourea derivatives. Their abilities to bind to capsid and cyclophilin A were determined by ultraviolet spectroscopic analysis, fluorescence binding affinity, and PPIase inhibition assay. Furthermore, the newly synthesized compounds were tested for their antiviral activities and cytotoxicities using CEM cells. According to the biological evaluation and subsequent molecular docking analyses, we studied the structure–activity relationships of thiourea derivatives. Three optimal compounds (K17, K24, K25) based on the achieved structure–activity relationships would be the basis for future optimization.
• JP2005/330284
  申请人：——

  公开号：——

  公开（公告）日：——