3,3'-ureylene-di-benzoic acid | 16307-94-1

• 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: 3,3'-ureylene-di-benzoic acid
• 英文别名: 3,3'-Ureylen-di-benzoesaeure；N.N'-Bis-(3-carboxy-phenyl)-harnstoff；Carbanilid-dicarbonsaeure-(3.3')；N.N'-Carbonyl-bis-(3-amino-benzoesaeure)；N,N'-bis-(3-carboxy-4-phenylene)-urea；3-[(3-Carboxyphenyl)carbamoylamino]benzoic acid
• CAS: 16307-94-1
• 化学式: C₁₅H₁₂N₂O₅
• 分子量: 300.271
• InChiKey: UJLHUNKENQKXHX-UHFFFAOYSA-N

物化性质

• 熔点：
  321-323 °C
• 沸点：
  466.4±30.0 °C(Predicted)
• 密度：
  1.540±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  116
• 氢给体数：
  4
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  N-(4-aminophenyl)-4-(pyrrolidin-1-yl)butanamide 、 3,3'-ureylene-di-benzoic acid 在 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 22.0h， 以91%的产率得到1,3-bis(3-(4-(4-(pyrrolidin-1-yl)butanamido)phenylcarbamoyl)phenyl)urea
  参考文献：
  名称：

  Rational Design of Substituted Diarylureas: A Scaffold for Binding to G-Quadruplex Motifs

  摘要：

  The design and synthesis of a series of urea-based nonpolycyclic aromatic ligands with alkylaminoanilino side chains as telomeric and genomic G-quadruplex DNA interacting agents are described. Their interactions with quadruplexes have been examined by means of fluorescent resonance energy transfer melting, circular dichroism, and surface plasmon resonance-based assays. These validate the design concept for such urea-based ligands and also show that they have significant selectivity over duplex DNA, as well as for particular G-quadruplexes. The ligand-quadruplex complexes were investigated by computational molecular modeling, providing further information on structure-activity relationships. Preliminary biological studies using shortterm cell growth inhibition assays show that some of the ligands have cancer cell selectivity, although they appear to have low potency for intracellular telomeric G-quadruplex structures, suggesting that their cellular targets may be other, possibly oncogene-related quadruplexes,

  DOI：

  10.1021/jm801245v
• 作为产物：
  描述：

  3-[(氨基羰基)氨基]苯甲酸 生成 3,3'-ureylene-di-benzoic acid
  参考文献：
  名称：

  Griess, Zeitschrift fur Chemie, 1868, p. 390,650

  摘要：

  DOI：

文献信息

• SYMMETRICAL TRIS-ARYL-AMIDE DERIVATIVES AND THEIR USE AS ANTI-HEPARANASE
  申请人：Leadiant Biosciences SA

  公开号：EP3381898A1

  公开（公告）日：2018-10-03

  The present invention relates to tris-aryl-amide derivatives having an anti-heparanase activity, in particular it relates to ureido/thioureido/ether tris-aryl-amide derivatives of formula The invention also relates to the use of such compounds as a medicament, in particular for the treatment of diseases and disorders associated with heparanase activity, and to pharmaceutical compositions comprising the same.

  本发明涉及具有抗肝素酶活性的三芳基酰胺衍生物，特别涉及公式的脲/硫脲/醚三芳基酰胺衍生物。本发明还涉及将这种化合物用作药物的用途，特别是用于治疗与肝素酶活性相关的疾病和障碍，并且涉及包含这些化合物的制药组合物。
• Fc Receptor Modulating Compounds and Compositions
  申请人：Hogarth Mark Phillip

  公开号：US20080146632A1

  公开（公告）日：2008-06-19

  The present invention provides compounds capable of binding to an Fc receptor and modulating Fc receptor activity comprising a core lipophilic group in the form of an Aryl zing substituted with a group rich in p-electrons. The invention further provides for a method of treating an autoimmune disease involving Fc receptor activity using such compounds. A method for obtaining a compound which modulates Fc receptor activity is also provided, the method comprising: (a) providing or designing compounds having structural characteristics to fit in the groove of the FcγRIIa structure; and (b) screening the compounds for modulating activity on the Fc receptor.

  本发明提供了一种能够结合到Fc受体并调节Fc受体活性的化合物，包括一个具有芳基锌的核心亲脂基团，该芳基锌被富含p电子的基团取代。本发明还提供了一种使用这些化合物治疗自身免疫性疾病的方法，该疾病涉及Fc受体活性。本发明还提供了一种获得调节Fc受体活性的化合物的方法，该方法包括：（a）提供或设计具有结构特征以适合FcγRIIa结构凹槽的化合物；和（b）筛选具有调节Fc受体活性的化合物。
• Fc RECEPTOR MODULATING COMPOUNDS AND COMPOSITIONS
  申请人：Hogarth Mark Phillip

  公开号：US20110144170A1

  公开（公告）日：2011-06-16

  The present invention provides compounds capable of binding to an Fc receptor and modulating Fc receptor activity comprising a core lipophilic group in the form of an Aryl zing substituted with a group rich in p-electrons. The invention further provides for a method of treating an autoimmune disease involving Fc receptor activity using such compounds. A method for obtaining a compound which modulates Fc receptor activity is also provided, the method comprising: (a) providing or designing compounds having structural characteristics to fit in the groove of the FcγRIIa structure; and (b) screening the compounds for modulating activity on the Fc receptor.

  本发明提供了一种能够结合Fc受体并调节Fc受体活性的化合物，包括一个具有芳基锌取代基的亲脂性核心基团，该基团被富含p电子的基团所取代。本发明还提供了一种治疗自身免疫性疾病的方法，该方法涉及使用这些化合物来调节Fc受体活性。还提供了一种获得调节Fc受体活性的化合物的方法，该方法包括：(a)提供或设计具有适合于FcγRIIa结构凹槽的结构特征的化合物；(b)筛选这些化合物以获得对Fc受体的调节活性。
• Griess, Chemische Berichte, 1869, vol. 2, p. 47
  作者：Griess

  DOI：——

  日期：——
• Traube,I., Chemische Berichte, 1882, vol. 15, p. 2113,2117
  作者：Traube,I.

  DOI：——

  日期：——