2-(4-(benzo[b]thiophene-2-carboxamido)-2-(3,4-dimethoxybenzoyl)phenylamino)-2-oxoacetic acid | 1374760-78-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 英文名称: 2-(4-(benzo[b]thiophene-2-carboxamido)-2-(3,4-dimethoxybenzoyl)phenylamino)-2-oxoacetic acid
• 英文别名: 2-[4-(1-Benzothiophene-2-carbonylamino)-2-(3,4-dimethoxybenzoyl)anilino]-2-oxoacetic acid
• CAS: 1374760-78-7
• 化学式: C₂₆H₂₀N₂O₇S
• 分子量: 504.52
• InChiKey: PIUOQMYTDOLMJQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  36
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  159
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  2-氯-5-硝基苯甲酰氯 在 aluminum (III) chloride 、 palladium 10% on activated carbon 、 氨 、 氢气 、 N,N-二异丙基乙胺 、 sodium hydroxide 作用下， 以 三氟乙醇 、 水 、 丙酮 、 甲苯 为溶剂， 20.0~150.0 ℃ 、1.24 MPa 条件下， 反应 21.0h， 生成 2-(4-(benzo[b]thiophene-2-carboxamido)-2-(3,4-dimethoxybenzoyl)phenylamino)-2-oxoacetic acid
  参考文献：
  名称：

  Synthesis and biological evaluation of novel human Pin1 inhibitors with benzophenone skeleton

  摘要：

  A series of novel benzophenone derivatives were prepared and their inhibitory activities were evaluated on hPin1. Of all the synthesized compounds, the most active compound displayed inhibitory activities with an IC50 value of 5.99 mu mol/L. Preliminary structure-activity relationships were analyzed in details and the binding mode of the titled compounds was predicted using FlexX algorithm. The results of this research will shed light on further design and optimization of novel small molecule Pin1 inhibitors. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2012.03.005

文献信息

• PIN1 inhibitors for use in the prevention and/or treatment of theileriosis, and related applications
  申请人：Centre National de la Recherche Scientifique (CNRS)

  公开号：EP2845588A1

  公开（公告）日：2015-03-11

  The present invention relates to the field of lymphoproliferative Theileriosis, and more particularly to peptidyl-prolyl cis/trans isomerase 1 (PIN1) inhibitors for their use in the prevention and/or treatment of lymphoproliferative Theileriosis. The invention further encompasses screening, diagnostic and therapeutic methods, as well as to kits useful for carrying out said methods.

  本发明涉及淋巴细胞增生性肉芽肿病领域，尤其是肽基脯氨酰顺式/反式异构酶1（PIN1）抑制剂，用于预防和/或治疗淋巴细胞增生性肉芽肿病。本发明还包括筛选、诊断和治疗方法，以及用于实施上述方法的试剂盒。
• [EN] PIN1 INHIBITORS FOR USE IN THE PREVENTION AND/OR TREATMENT OF THEILERIOSIS, AND RELATED APPLICATIONS<br/>[FR] INHIBITEURS DE PIN1 UTILISÉS DANS LA PRÉVENTION ET/OU LE TRAITEMENT DE LA THEILÉRIOSE, ET APPLICATIONS S'Y RAPPORTANT
  申请人：CENTRE NAT RECH SCIENT

  公开号：WO2015032998A1

  公开（公告）日：2015-03-12

  The present invention relates to the field of lymphoproliferative Theileriosis, and more particularly to peptidyl-prolyl cis/trans isomerase 1 (PIN1) inhibitors for their use in the prevention and/or treatment of lymphoproliferative Theileriosis. The invention further encompasses screening, diagnostic and therapeutic methods, as well as to kits useful for carrying out said methods.
• Synthesis and biological evaluation of novel human Pin1 inhibitors with benzophenone skeleton
  作者：Chang Liu、Jing Jin、Liang Chen、Jie Zhou、Xiaoguang Chen、Decai Fu、Hongrui Song、Bailing Xu

  DOI：10.1016/j.bmc.2012.03.005

  日期：2012.5

  A series of novel benzophenone derivatives were prepared and their inhibitory activities were evaluated on hPin1. Of all the synthesized compounds, the most active compound displayed inhibitory activities with an IC50 value of 5.99 mu mol/L. Preliminary structure-activity relationships were analyzed in details and the binding mode of the titled compounds was predicted using FlexX algorithm. The results of this research will shed light on further design and optimization of novel small molecule Pin1 inhibitors. (C) 2012 Elsevier Ltd. All rights reserved.