1-(4-甲氧基苯基)-N-[(4-甲氧基苯基)甲基]甲胺盐酸盐 | 854391-95-0

• 物质功能分类: 医药中间体
• 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: 1-(4-甲氧基苯基)-N-[(4-甲氧基苯基)甲基]甲胺盐酸盐
• 中文别名: 双-(4-甲氧基苄基)-胺盐酸盐
• 英文名称: bis(4-methoxybenzyl)amine hydrochloride
• 英文别名: 1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]methanamine;hydrochloride
• CAS: 854391-95-0
• 化学式: C₁₆H₁₉NO₂*ClH
• mdl: MFCD07170733
• 分子量: 293.793
• InChiKey: BZIDDCTZNYMKMG-UHFFFAOYSA-N

物化性质

• 熔点：
  243-245 °C

计算性质

• 辛醇/水分配系数(LogP)：
  2.94
• 重原子数：
  20
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  30.5
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2922299090
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险性描述：
  H302,H315,H319,H332,H335

制备方法与用途

双(4-甲氧基苄基)胺盐酸盐可用于有机合成中间体及医药中间体领域，主要应用于实验室研发和化工生产过程中。

反应信息

• 作为反应物：
  描述：

  1-(4-甲氧基苯基)-N-[(4-甲氧基苯基)甲基]甲胺盐酸盐 在 ammonium hexafluorophosphate 作用下， 以 甲醇 为溶剂， 生成 Bis(4-methoxybenzyl)ammonium hexafluorophosphate
  参考文献：
  名称：

  Computationally forecasting the effect of dibenzylammonium substituents on pseudorotaxane formation with dibenzo[24]crown-8

  摘要：

  The ability to predict the relative stabilities of analogous pseudorotaxanes is essential for the synthetic chemist yet simplified computational forecasting approaches remain scarce. Consequently, ten [2]pseudorotaxanes have been assembled (from a series of para-substituted dibenzylammonium ions and dibenzo[24]crown-8) and their experimentally-determined stabilities correlated with two computational parameters closely related to complexation energy. The strongest relationship was obtained from density functional theory calculation of binding energy (R-2 = 0.92) while determination of the maximum surface electrostatic potential on the dibenzylammonium ions (a proxy indicator of complex stability) afforded comparable results (R-2 = 0.88) with great reduction in computational expense. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2015.07.061
• 作为产物：
  描述：

  4-甲氧基苯甲醛 在 盐酸 、 lithium perchlorate 、 六甲基二硅氮烷 作用下， 以 甲醇 、 水 为溶剂， 反应 2.75h， 生成 1-(4-甲氧基苯基)-N-[(4-甲氧基苯基)甲基]甲胺盐酸盐
  参考文献：
  名称：

  Pseudorotaxane orientational stereoisomerism driven by π-electron density

  摘要：

  伪[2]螺旋环取向异构体通过利用对位取代的二苄基铵轴的电子吸引（EW）或电子供给（ED）效应，在立体控制的方式下形成，这些轴穿过π电子丰富的伞形分子腔，从而实现对弱π–π相互作用的精细调控。

  DOI：

  10.1039/c4cc04668d

文献信息

• [EN] INHIBITORS OF PI3 KINASE<br/>[FR] INHIBITEURS DE LA PI3 KINASE
  申请人：CT NAC INVESTIGACIONES ONCOLOGICAS CNIO

  公开号：WO2011089400A1

  公开（公告）日：2011-07-28

  There is provided compounds of formula (I), wherein A1, A4, A4a, A5, B1, B1a, B2, B2a, B3, B3a, B4, B4a and R3 have meanings given in the description, and pharmaceutically-acceptable esters, amides, solvates or salts thereof, which compounds are useful in the treatment of diseases in which inhibition of a protein or lipid kinase (e.g. a PI3-K and/or mTOR) is desired and/or required, and particularly in the treatment of cancer or a proliferative disease.

  提供了式（I）的化合物，其中A1、A4、A4a、A5、B1、B1a、B2、B2a、B3、B3a、B4、B4a和R3的含义如描述中所给，并且其药学上可接受的酯、酰胺、溶剂合物或盐，这些化合物在治疗需要或期望抑制蛋白激酶或脂质激酶（例如PI3-K和/或mTOR）的疾病中非常有用，特别是在癌症或增生性疾病的治疗中。
• [EN] DUAL KINASE-BROMODOMAIN INHIBITORS<br/>[FR] INHIBITEURS DOUBLES DE KINASE-BROMODOMAINE
  申请人：UNIV MONASH

  公开号：WO2021243421A1

  公开（公告）日：2021-12-09

  Provided herein are compounds of Formula (I) that are dual inhibitors of kinases and bromo-domain proteins. The disclosure also relates to pharmaceutical compositions containing such compounds, methods for using such compounds in the treatment of cancers, particularly, the treatment of multiple myeloma cancers, and to related uses.

  提供的是公式(I)的化合物，它们是激酶和溴结构域蛋白的双重抑制剂。本公开还涉及包含这些化合物的药物组合物，以及使用这些化合物治疗癌症的方法，特别是治疗多发性骨髓瘤癌症的方法，以及相关的用途。
• [EN] NOVEL SULFONAMIDE CARBOXAMIDE COMPOUNDS<br/>[FR] NOUVEAUX COMPOSÉS DE SULFONAMIDE CARBOXAMIDE
  申请人：INFLAZOME LTD

  公开号：WO2019008025A1

  公开（公告）日：2019-01-10

  The present invention relates to compounds of formula (I) wherein Q is selected from O or S; R1 is a non-aromatic heterocyclic group comprising at least one ring nitrogen atom, wherein R1 is attached to the sulfur atom of the sulfonylurea group by a ring carbon atom, and wherein R1 may optionally be substituted; and R2 is a cyclic group substituted at the α-position, wherein R2 may optionally be further substituted. The present invention further relates to salts, solvates and prodrugs of such compounds, to pharmaceutical compositions comprising such compounds, and to the use of such compounds in the treatment and prevention of medical disorders and diseases, most especially by the inhibition of NLRP3.

  本发明涉及式（I）的化合物，其中Q从O或S中选择；R1是一个非芳香杂环基团，包括至少一个环氮原子，其中R1通过一个环碳原子连接到磺酰脲基团的硫原子，并且R1可以选择性地被取代；R2是在α位被取代的环基团，其中R2也可以选择性地被进一步取代。本发明还涉及这些化合物的盐、溶剂合物和前药，包括这些化合物的药物组合物，以及利用这些化合物治疗和预防医学疾病和疾病的用途，尤其是通过抑制NLRP3。
• Identification of novel PI3K inhibitors through a scaffold hopping strategy
  作者：Sonia Martínez González、Ana Isabel Hernández、Rosa María Álvarez、Antonio Rodríguez、Francisco Ramos-Lima、James R. Bischoff、María Isabel Albarrán、Antonio Cebriá、Elena Hernández-Encinas、Jennifer García-Arocha、David Cebrián、Carmen Blanco-Aparicio、Joaquín Pastor

  DOI：10.1016/j.bmcl.2017.09.059

  日期：2017.11

  scaffold hopping strategy, including intellectual property availability assessment, was successfully applied for the discovery of novel PI3K inhibitors. Compounds were designed based on the chemical structure of the lead compound ETP-46321, a potent PI3K inhibitor, previously reported by our group. The new generated compounds showed good in vitro potency and selectivity, proved to inhibit potently the

  脚手架跳策略，包括知识产权可用性评估，已成功应用于新型PI3K抑制剂的发现。根据先导化合物E​​TP-46321（一种有效的PI3K抑制剂）的化学结构设计化合物，之前我们的研究小组已对此进行了报道。新产生的化合物显示出良好的体外效能和选择性，被证明可有效抑制细胞中AKT Ser473的磷酸化，并被证明具有口服生物利用度，因此成为ETP-46321的潜在后备候选药物。
• [EN] BENZENESULFONYL-CHROMANE, THIOCHROMANE, TETRAHYDRONAPHTHALENE AND RELATED GAMMA SECRETASE INHIBITORS<br/>[FR] BENZÈNESULFONYLE-CHROMANE, THIOCHROMANE, TÉTRAHYDRONAPHTALÈNE ET INHIBITEURS DE GAMMA-SECRÉTASE ASSOCIÉS
  申请人：SCHERING CORP

  公开号：WO2009011851A1

  公开（公告）日：2009-01-22

  Disclosed are novel gamma secretase inhibitors of the formula (I): or a pharmaceutically acceptable salt, solvate, or ester thereof, wherein L1, n, X, Ar, Y, Z, Q, and Q1 are as defined herein. Also disclosed are methods for inhibiting gamma secretase, methods for treating Azheimer's disease, methods of treating one or more neurodegenerative diseases, and methods of inhibiting the deposition of amyloid protein (e.g., amyloid beta protein) in, on or around neurological tissue (e.g., the brain) using the compounds of formula 1.0.

  揭示了式(I)的新型γ-分泌酶抑制剂，或其药用可接受的盐、溶剂化合物或酯，其中L1、n、X、Ar、Y、Z、Q和Q1的定义如本文所述。还揭示了抑制γ-分泌酶的方法，治疗阿尔茨海默病的方法，治疗一种或多种神经退行性疾病的方法，以及使用式1.0化合物抑制淀粉样蛋白（例如淀粉样β蛋白）在神经组织（例如大脑）中的沉积的方法。