4-[3-(naphthalen-1-yl)ureido]benzenesulfonamide | 175014-82-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 4-[3-(naphthalen-1-yl)ureido]benzenesulfonamide
• 英文别名: 4-(((1-Naphthylamino)carbonyl)amino)benzenesulfonamide；1-naphthalen-1-yl-3-(4-sulfamoylphenyl)urea
• CAS: 175014-82-1
• 化学式: C₁₇H₁₅N₃O₃S
• 分子量: 341.39
• InChiKey: QZAYRXXVTLUCHY-UHFFFAOYSA-N

物化性质

• 溶解度：
  2.1 [ug/mL]

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  110
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  磺胺 、 1-Alapha-萘异氰酸酯 以 乙腈 为溶剂， 以72 %的产率得到4-[3-(naphthalen-1-yl)ureido]benzenesulfonamide
  参考文献：
  名称：

  脲基苯磺酰胺作为选择性碳酸酐酶 I、IX 和 XII 抑制剂。

  摘要：

  磺胺类药物仍然是一类重要的药物，特别是因为它们对碳酸酐酶具有抑制作用。在此，我们合成了几种磺胺类药物，并分别测试了它们对碳酸酐酶 hCA I、hCA II、hCA IX 和 hCA XII 的抑制活性。因此，联苯基和苄基苯基取代的磺酰胺对 hCA IX 和 hCA XII 显示出高选择性；这些酶是治疗缺氧癌症的常见靶标，并且观察到几种化合物对 hCA I 具有显着的抑制活性，这可能对未来治疗脑水肿的应用感兴趣。化合物 3（4-[3-(2-苄基苯基）脲基]苯磺酰胺）对 hCA XII 具有 1.0 nM 的极低 Ki 值。

  DOI：

  10.3390/molecules28237782

文献信息

• IDENTIFICATION AND USE OF SMALL MOLECULES TO MODULATE TRANSCRIPTION FACTOR FUNCTION AND TO TREAT TRANSCRIPTION FACTOR ASSOCIATED DISEASES
  申请人：Oettgen Peter

  公开号：US20100120754A1

  公开（公告）日：2010-05-13

  The present invention relates to methods of identifying small molecule candidate agents capable of modulating transcription factor function such that the function/expression of a target transcription factor and/or proteins downstream of this target protein comprises the screening of small molecule libraries using in silico high throughput docking for candidate small molecules/agents that are selectively identified for their ability to target and disrupt the transcription factor-DNA interface through unique transcription factor and/or DNA descriptors that are defined within a pharmacophore, and then testing/evaluating the candidate agents identified above through one or more in vitro assays for their ability to modulate transcription factor function including expression of this target protein and/or proteins that are downstream of the target transcription factor.
• [EN] IDENTIFICATION AND USE OF SMALL MOLECULES TO MODULATE TRANSCRIPTION FACTOR FUNCTION AND TO TREAT TRANSCRIPTION FACTOR ASSOCIATED DISEASES<br/>[FR] IDENTIFICATION ET UTILISATION DE PETITES MOLÉCULES VISANT À MODULER LE FONCTIONNEMENT DES FACTEURS DE TRANSCRIPTION ET À TRAITER LES MALADIES ASSOCIÉES AUX FACTEURS DE TRANSCRIPTION
  申请人：BETH ISRAEL HOSPITAL

  公开号：WO2011014299A2

  公开（公告）日：2011-02-03

  The present invention relates to methods of identifying small molecule candidate agents capable of modulating transcription factor function such that the function/expression of a target transcription factor and/or proteins downstream of this target protein comprises the screening of small molecule libraries using in silico high throughput docking for candidate small molecules/agents that are selectively identified for their ability to target and disrupt the transcription factor-DNA interface through unique transcription factor and/or DNA descriptors that are defined within a pharmacophore, and then testing/evaluating the candidate agents identified above through one or more in vitro assays for their ability to modulate transcription factor function including expression of this target protein and/or proteins that are downstream of the target transcription factor. The present invention also relates to various compounds described herein (e.g., a compound of Formula XI), their pharmaceutically acceptable salts and to methods of using said compounds as described herein.