3-(2-furyl)aniline hydrochloride | 1172481-22-9

• 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-(2-furyl)aniline hydrochloride
• 英文别名: 3-(furan-2-yl)aniline hydrochloride；3-(furan-2-yl)aniline;hydrochloride
• CAS: 1172481-22-9
• 化学式: C₁₀H₉NO*ClH
• 分子量: 195.648
• InChiKey: BJKJCDNJJZHUSU-UHFFFAOYSA-N

物化性质

• 熔点：
  145-147

计算性质

• 辛醇/水分配系数(LogP)：
  2.95
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  39.2
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-(2-furyl)aniline hydrochloride 、 (2-{[4-chloro-2-(methoxycarbonyl)phenyl]amino}-2-oxoethoxy)acetic acid 在 水 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 、 sodium hydroxide 作用下， 以 四氢呋喃 、 N,N-二甲基乙酰胺 为溶剂， 反应 3.0h， 生成 5-chloro-2-([(2-([3-(furan-2-yl)phenyl]amino)-2-oxoethoxy)acetyl]amino)benzoic acid
  参考文献：
  名称：

  鉴定具有改善的口服生物利用度的新型纤溶酶原激活物抑制剂-1抑制剂：N-酰基邻氨基苯甲酸衍生物的结构优化

  摘要：

  通过对N-酰基-5-氯邻氨基苯甲酸衍生物的结构-活性关系研究发现了新型的具有显着改善的口服生物利用度的纤溶酶原激活物抑制剂-1（PAI-1）抑制剂。由于亲脂性N-酰基对于邻氨基苯甲酸衍生物强烈抑制PAI-1似乎很重要，因此研究了其中5-氯邻氨基苯甲酸与各种具有适当连接基的高度亲脂性部分结合的化合物的合成。结果表明，某些在酰基链上具有被芳基或杂芳基取代的苯基的衍生物具有有效的体外PAI-1抑制活性。还评估了大鼠中典型化合物的口服吸收能力，化合物40，55，60和76被选择具有相互不同的化学结构，用于进一步药理评价。

  DOI：

  10.1016/j.bmcl.2017.11.016
• 作为产物：
  描述：

  [3-(furan-2-yl)phenyl]carbamic acid tert-butyl ester 在 盐酸 作用下， 以 乙酸乙酯 为溶剂， 以96%的产率得到3-(2-furyl)aniline hydrochloride
  参考文献：
  名称：

  EP2272822

  摘要：

  公开号：

文献信息

• INHIBITOR OF PLASMINOGEN ACTIVATOR INHIBITOR-1
  申请人：Miyata Toshio

  公开号：US20110112140A1

  公开（公告）日：2011-05-12

  The present invention relates to a novel compound having plasminogen activator inhibitor-1 (PAI-1) inhibitory activity, and a PAI-1 inhibitor comprising the compound as an active ingredient. The present invention further relates to a pharmaceutical composition that has an inhibitory action on PAI-1 activity and is useful in the prevention and treatment of various diseases whose onset is associated with PAI-1 activity. The novel compound is represented by the following general formula. Each symbol is defined as those in the specification.

  本发明涉及一种具有纤溶酶原激活因子抑制剂-1（PAI-1）抑制活性的新化合物，以及以该化合物为活性成分的PAI-1抑制剂。本发明还涉及一种具有抑制PAI-1活性并在预防和治疗与PAI-1活性相关的各种疾病方面有用的药物组合物。新化合物由以下一般公式表示，其中每个符号如规范中所定义。
• Inhibitor of plasminogen activator inhibitor-1
  申请人：Miyata Toshio

  公开号：US08415479B2

  公开（公告）日：2013-04-09

  The present invention relates to a novel compound having plasminogen activator inhibitor-1 (PAI-1) inhibitory activity, and a PAI-1 inhibitor comprising the compound as an active ingredient. The present invention further relates to a pharmaceutical composition that has an inhibitory action on PAI-1 activity and is useful in the prevention and treatment of various diseases whose onset is associated with PAI-1 activity. The novel compound is represented by the following general formula. Each symbol is defined as those in the specification.

  本发明涉及一种具有血浆纤溶酶原激活因子抑制剂-1（PAI-1）抑制活性的新化合物，以及包含该化合物作为活性成分的PAI-1抑制剂。本发明还涉及一种具有抑制PAI-1活性的药物组合物，可用于预防和治疗各种与PAI-1活性相关的疾病。该新化合物由以下通式表示，其中每个符号的定义如说明书中所述。
• Identification of novel scaffolds for potential anti- Helicobacter pylori agents based on the crystal structure of H. pylori 3-deoxy- d -manno-octulosonate 8-phosphate synthase ( Hp KDO8PS)
  作者：Sujin Cho、Hookang Im、Ki-Young Lee、Jie Chen、Hae Ju Kang、Hye-Jin Yoon、Kyung Hoon Min、Kang Ro Lee、Hyun-Ju Park、Bong-Jin Lee

  DOI：10.1016/j.ejmech.2015.11.036

  日期：2016.1

  The crystal structure of 3-deoxy-D-manno-octulosonate-8-phosphate synthase (KDO8PS) from Helicobacter pylori (HpKDO8PS) was determined alone and within various complexes, revealing an extra helix (HE) that is absent in the structures of KDO8PS from other organisms. In contrast to the metal coordination of the KDO8PS enzyme from Aquifex aeolicus, HpKDO8PS is specifically coordinated with Cd2+ or Zn2+ ions, and isothermal titration calorimetry (ITC) and differential scanning fluorimetry (DSF) revealed that Cd2+ thermally stabilizes the protein structure more efficiently than Zn2+. In the substrate bound structure, water molecules play a key role in fixing residues in the proper configuration to achieve a compact structure. Using the structures of HpKDO8PS and API [arabinose 5 -phosphate (A5P) and phosphoenolpyruvate (PEP) bisubstrate inhibitor], we generated 21 compounds showing potential HpKDO8PS-binding properties via in silico virtual screening. The capacity of three, avicularin, hyperin, and MC181, to bind to HpKDO8PS was confirmed through saturation transfer difference (STD) experiments, and we identified their specific ligand binding modes by combining competition experiments and docking simulation analysis. Hyperin was confirmed to bind to the A5P binding site, primarily via hydrophilic interaction, whereas MC181 bound to both the PEP and A5P binding sites through hydrophilic and hydrophobic interactions. These results were consistent with the epitope mapping by STD. Our results are expected to provide clues for the development of HpKDO8PS inhibitors. (C) 2015 Elsevier Masson SAS. All rights reserved.
• US8415479B2
  申请人：——

  公开号：US8415479B2

  公开（公告）日：2013-04-09
• EP2272822
  申请人：——

  公开号：——

  公开（公告）日：——