希司吡定 | 493-80-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 希司吡定
• 英文名称: N-benzyl-N-(2-(pyrrolidin-1-yl)ethyl)aniline
• 英文别名: BPEA；N-benzyl-N-(2-pyrrolidin-1-yl-ethyl)-aniline；N-benzyl-N-(2-pyrrolidino-ethyl)-aniline；N-Benzyl-N-(2-pyrrolidino-aethyl)-anilin；histapyrrodine；Benzyl-phenyl-(2-pyrrolidino-aethyl)-amin；N-benzyl-N-(2-pyrrolidin-1-ylethyl)aniline
• CAS: 493-80-1
• 化学式: C₁₉H₂₄N₂
• mdl: MFCD00865692
• 分子量: 280.413
• InChiKey: MXHODDGKGSGCDI-UHFFFAOYSA-N

物化性质

• 沸点：
  bp1 198-205°
• 保留指数：
  2240;2265.3

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  21
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.368
• 拓扑面积：
  6.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  苯甲基苯胺 、 2-(pyrrolidin-1-yl)ethyl trifluoromethanesulfonate 在 sodium hydride 作用下， 以 甲苯 、 mineral oil 为溶剂， 以21%的产率得到希司吡定
  参考文献：
  名称：

  Flavin Monooxygenase Metabolism: Why Medicinal Chemists Should Matter

  摘要：

  FMO enzymes (FMOs) play a key role in the processes of detoxification and/or bioactivation of specific pharmaceuticals and xenobiotics bearing nucleophilic centers. The N-oxide and S-oxide metabolites produced by FMOs are often active metabolites. The FMOs are more active than cytochromes in the brain and work in tandem with CYP3A4 in the liver. FMOs might reduce the risk of phospholipidosis of CAD-like drugs, although some FMOs metabolites seem to be neurotoxic and hepatotoxic. However, in silico methods for FMO metabolism prediction are not yet available. This paper reports, for the first time, a substrate-specificity and catalytic-activity model for FMO3, the most relevant isoform of the FMOs in humans. The application of this model to a series of compounds with unknown FMO metabolism is also reported. The model has also been very useful to design compounds with optimal clearance and in finding erroneous literature data, particularly cases in which substances have been reported to be FMO3 substrates when, in reality, the experimentally validated in silico model correctly predicts that they are not.

  DOI：

  10.1021/jm5007098

文献信息

• SUBSTITUTED INDOLES
  申请人：Gant Thomas G.

  公开号：US20090191183A1

  公开（公告）日：2009-07-30

  Disclosed herein are substituted indole cysteinyl leukotriene receptor modulators of Formula I, process of preparation thereof, pharmaceutical compositions thereof, and methods of use thereof.

  本文揭示了Formula I的替代吲哚半胱氨酸白三烯受体调节剂，其制备方法，药物组合物以及使用方法。
• [EN] DERMAL COMPOSITIONS CONTAINING UNNATURAL HYGROSCOPIC AMINO ACIDS<br/>[FR] COMPOSITIONS DERMATOLOGIQUES CONTENANT DES AMINOACIDES HYGROSCOPIQUES NON NATURELS
  申请人：MEDPHARM LTD

  公开号：WO2014072747A1

  公开（公告）日：2014-05-15

  Unnatural, hygroscopic amino acids are useful to enhance the moisture retention and uptake properties of skin. In particular, such amino acids are N-hydroxyserine, N- hydroxyglycine, L-homoserine,alpha-hydroxyglycine, 2-(aminooxy) -2-hydroxyacetic acid, 2-hydroxy-2-(hydroxyamino) acetic acid, 2- (aininooxy)acetic acid, and combinations thereof.

  不自然的、亲水性的氨基酸对增强皮肤的保湿和吸湿性能是有用的。特别是，这些氨基酸包括N-羟基丝氨酸、N-羟基甘氨酸、L-同丝氨酸、α-羟基甘氨酸、2-(氨氧基)-2-羟基乙酸、2-羟基-2-(羟氨基)乙酸、2-(氨氧基)乙酸，以及它们的组合。
• COMPOSITIONS AND METHODS FOR TREATMENT OF VIRAL DISEASES
  申请人：Johansen Lisa M.

  公开号：US20100009970A1

  公开（公告）日：2010-01-14

  The present invention features compositions, methods, and kits useful in the treatment of viral diseases. In certain embodiments, the viral disease is caused by a single stranded RNA virus, a flaviviridae virus, or a hepatic virus. In particular embodiments, the viral disease is viral hepatitis (e.g., hepatitis A, hepatitis B, hepatitis C, hepatitis D, hepatitis E) and the agent or combination of agents includes sertraline, a sertraline analog, UK-416244, or a UK-416244 analog. Also featured are screening methods for identification of novel compounds that may be used to treat a viral disease.

  本发明涉及用于治疗病毒性疾病的组合物、方法和试剂盒。在某些实施方式中，病毒性疾病是由单链RNA病毒、黄病毒科病毒或肝病毒引起的。在特定实施方式中，病毒性疾病是病毒性肝炎（例如甲型肝炎、乙型肝炎、丙型肝炎、丁型肝炎、戊型肝炎），药剂或药剂组合包括舍曲林、舍曲林类似物、UK-416244或UK-416244类似物。还包括用于鉴定可用于治疗病毒性疾病的新化合物的筛选方法。
• SUBSTITUTED DIBENZHYDRYLPIPERAZINES
  申请人：Gant Thomas G.

  公开号：US20090176792A1

  公开（公告）日：2009-07-09

  The present invention relates to new dibenzhydrylpiperazine modulators of histamine receptors, pharmaceutical compositions thereof, and methods of use thereof.

  本发明涉及新的双苯基哌嗪组胺受体调节剂，其药物组成物以及使用方法。
• NEW USE FOR A COMPOUND AS A MATRIX IN THE SPECIFIC DETECTION, IDENTIFICATION AND/OR QUANTIFICATION OF ALKALOIDS BY MALDI-TOF MASS SPECTROMETRY
  申请人：Dias Marylène

  公开号：US20140319331A1

  公开（公告）日：2014-10-30

  There is provided (i) a method of analysing small molecules that may have a mass of <800 Da, in particular alkaloids, said method being generally referred to as MALDI-TOF-MS (or MALDI time-of-flight mass spectrometry), which is an acronym for a method of analysis by matrix-assisted laser desorption/ionisation time-of-flight mass spectrometry. Also provided is (ii) a molecule according to formula (I) and the use of the molecule as a matrix in the analysis method.

  提供了一种分析可能具有质量小于800 Da的小分子的方法，特别是生物碱，该方法通常被称为MALDI-TOF-MS（或MALDI飞行时间质谱），这是一种通过基质辅助激光解吸/电离飞行时间质谱分析的方法的首字母缩写。还提供了一种根据式（I）的分子以及将该分子用作分析方法中的基质的用途。