N-(3-甲氧基苄)乙胺 1盐酸盐 | 140715-61-3

• 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: N-(3-甲氧基苄)乙胺 1盐酸盐
• 中文别名: N-(3-甲氧基苄)乙胺1盐酸盐；N-(3-甲氧基苄)乙胺1HCL
• 英文名称: N-(3-methoxybenzyl)ethanamine
• 英文别名: N-ethyl-m-anisylamine；ethyl-(3-methoxy-benzyl)-amine；Aethyl-(3-methoxy-benzyl)-amin；N-[(3-methoxyphenyl)methyl]ethanamine
• CAS: 140715-61-3
• 化学式: C₁₀H₁₅NO
• mdl: MFCD07405846
• 分子量: 165.235
• InChiKey: UJJCCNDLJXEMPR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  12
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  21.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

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

反应信息

• 作为反应物：
  描述：

  N-(3-甲氧基苄)乙胺 1盐酸盐 在 sodium carbonate 作用下， 以 苯 为溶剂， 反应 7.0h， 生成 1,2,3,4-tetrahydro-2-ethyl-7-methoxyisoquinoline-4-one
  参考文献：
  名称：

  Venugopal, V. K.; Rao, Nagabhushan; Rahman, M. F., Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1981, vol. 20, # 2, p. 156 - 157

  摘要：

  DOI：
• 作为产物：
  描述：

  N-[(3-甲氧基苯基)甲基]乙酰胺 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 生成 N-(3-甲氧基苄)乙胺 1盐酸盐
  参考文献：
  名称：

  Pyrano-[2,3b]-pyridines as potassium channel antagonists

  摘要：

  The design and synthesis of a series of highly functionalized pyrano-[2,3b]-pyridines is described. These compounds were assayed for their ability to block the I-Kur channel encoded by the gene hKV1.5 in patch-clamped L-929 cells. Six of the compounds in this series showed sub-micromolar activity, the most potent being 4-(4-ethyl-benzenesulfonylamino)-3-hydroxy-2,2-dimethyl-3,4dihydro-2H-pyrano[2,3b]-pyridine-6-carboxylic acid ethyl-phenyl-amide with an IC50 of 378 nM. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.03.026

文献信息

• SUBSTITUTED 2- AMIDOQUINAZOL-4-ONES AS MATRIX METALLOPROTEINASE-13 INHIBITORS
  申请人：Takeda Pharmaceutical Company Limited

  公开号：US20150329556A1

  公开（公告）日：2015-11-19

  The present invention provides a novel amide derivative having a matrix metalloproteinase inhibitory activity, and useful as a pharmaceutical agent, which is a compound represented by the formula (I) wherein ring A is an optionally substituted, nitrogen containing heterocycle, ring B is an optionally substituted monocyclic homocycle or an optionally substituted monocyclic heterocycle, Z is N or NR 1 (R 1 is a hydrogen atom or an optionally substituted hydrocarbon group), is a single bond or a double bond, R 2 is a hydrogen atom or an optionally substituted hydrocarbon group, X is an optionally substituted spacer having 1 to 6 atoms, ring C is (1) an optionally substituted homocycle or (2) an optionally substituted heterocycle other than a ring represented by (II) (X′ is S, O, SO, or CH 2 ), and at least one of ring B and ring C has substituent(s), provided that N-(1S,2R)-1-(3,5-difluorobenzyl)-3-[(3-ethylbenzyl)amino]2 hydroxypropyl}5,6 dimethyl 4 oxo 1,4 dihydrothieno[2,3-d]pyrimidine-2-carboxamide is excluded, or a salt thereof.

  本发明提供了一种新型酰胺衍生物，具有基质金属蛋白酶抑制活性，并且作为药用剂是有用的，该化合物由以下式(I)表示，其中环A是一个可选择取代的含氮杂环，环B是一个可选择取代的单环同核环或可选择取代的单环杂环，Z是N或NR1（R1是氢原子或可选择取代的碳氢基团），是一个单键或双键，R2是氢原子或可选择取代的碳氢基团，X是一个具有1到6个原子的可选择取代的间隔物，环C是（1）一个可选择取代的同核环或（2）一个除了由（II）表示的环之外的可选择取代的杂环（X′是S、O、SO或CH2），并且环B和环C中至少有一个有取代基，但不包括N-(1S,2R)-1-(3,5-二氟苄基)-3-[(3-乙基苄基)氨基]2-羟基丙基}5,6-二甲基-4-氧代-1,4-二氢噻唑并[2,3-d]嘧啶-2-羧酰胺，或其盐。
• [EN] IMIDAZO-PYRIDINE COMPOUNDS AS PAD INHIBITORS<br/>[FR] COMPOSÉS IMIDAZO-PYRIDINE À UTILISER EN TANT QU'INHIBITEURS DE PAD
  申请人：JUBILANT BIOSYS LTD

  公开号：WO2019077631A1

  公开（公告）日：2019-04-25

  Heterocyclic compounds of Formula (I), (II), and (III) are described herein along with their polymorphs, stereoisomers, prodrugs, solvates, co-crystals, intermediates, pharmaceutically acceptable salts, and metabolites thereof. The compounds described herein, their polymorphs, stereoisomers, prodrugs, solvates, co-crystals, intermediates, pharmaceutically acceptable salts, and metabolites thereof are PAD4 inhibitors and may be useful in the treatment of various disorders, for example rheumatoid arthritis, vasculitis, systemic lupus erythematosis, cutaneous lupus erythematosis, ulcerative colitis, cancer, cystic fibrosis, asthma, multiple sclerosis and psoriasis. The process of preparation of the compounds of Formula (I), (II), and (III), their polymorphs, stereoisomers, prodrugs, solvates, co-crystals, intermediates, pharmaceutically acceptable salts, and metabolites thereof, along with a pharmaceutical composition comprising a compound of Formula (I), Formula (II), Formula (III), or a pharmaceutically acceptable salt thereof have also been described.

  公式（I）、（II）和（III）的杂环化合物以及它们的多晶形态、立体异构体、前药、溶剂合物、共晶体、中间体、药学上可接受的盐和代谢物在本文中被描述。本文描述的化合物、它们的多晶形态、立体异构体、前药、溶剂合物、共晶体、中间体、药学上可接受的盐和代谢物是PAD4抑制剂，可能在治疗各种疾病中有用，例如类风湿关节炎、血管炎、系统性红斑狼疮、皮肤红斑狼疮、溃疡性结肠炎、癌症、囊性纤维化、哮喘、多发性硬化和牛皮癣。还描述了制备公式（I）、（II）和（III）的化合物、它们的多晶形态、立体异构体、前药、溶剂合物、共晶体、中间体、药学上可接受的盐和代谢物的过程，以及包含公式（I）、公式（II）、公式（III）的化合物或其药学上可接受的盐的药物组合物。
• [EN] HETEROCYCLIC AMIDE COMPOUND AND USE THEREOF AS AN MMP-13 INHIBITOR<br/>[FR] COMPOSÉ AMIDE HETEROCYCLIQUE ET UTILISATION DE CELUI-CI EN TANT QU'INHIBITEUR MMP-13
  申请人：TAKEDA PHARMACEUTICAL

  公开号：WO2005105760A1

  公开（公告）日：2005-11-10

  The present invention provides a novel amide derivative having a matrix metalloproteinase inhibitory activity, and useful as a pharmaceutical agent, which is a compound represented by the formula (I) wherein ring A is an optionally substituted, nitrogen-containing heterocycle, ring B is an optionally substituted monocyclic homocycle or an optionally substituted monocyclic heterocycle, Z is N or NR1 (R1 is a hydrogen atom or an optionally substituted hydrocarbon group), - - - is a single bond or a double bond, R2 is a hydrogen atom or an optionally substituted hydrocarbon group, X is an optionally substituted spacer having 1 to 6 atoms, ring C is (1) an optionnally substituted homocycle or (2) an optionally substituted heterocycle other than a ring represented by (II) (X’ is S, O, SO, or CH2), and at least one of ring B and ring C has substituent(s), provided that N-(1S,2R)-1-(3,5-difluorobenzyl)-3-[(3-ethylbenzyl)amino]-2-hydroxypropyl}-5,6-dimethyl-4-oxo-1,4-dihadrothieno[2,3-d]pyrimidine-2-carboxamide is excluded, or a salt thereof.

  本发明提供了一种新型酰胺衍生物，具有基质金属蛋白酶抑制活性，并且作为药用剂是有用的，该化合物由以下式(I)表示，其中环A是一个可选择取代的含氮杂环，环B是一个可选择取代的单环同核环或可选择取代的单环杂环，Z是N或NR1（R1是氢原子或可选择取代的碳氢基团），- - - 是一个单键或双键，R2是氢原子或可选择取代的碳氢基团，X是具有1到6个原子的可选择取代的间隔物，环C是(1)一个可选择取代的同核环或(2)除了由(II)表示的环之外的可选择取代的杂环（X'是S、O、SO或CH2），并且环B和环C中至少有一个具有取代基，但不包括N-(1S,2R)-1-(3,5-二氟苄基)-3-[(3-乙基苄基)氨基]-2-羟基丙基}-5,6-二甲基-4-氧代-1,4-二氢噻吩[2,3-d]嘧啶-2-羧酰胺或其盐。
• Central Cholinergic Agents. I. Potent Acethlcholinesterase Inhibitors, 2-(.OMEGA.-(N-Alkyl-N-(.OMEGA.-phenyl-alkyl)amino)alkyl)-1H-isoindole-1,3(2H)-diones, Based on a New Hypothesis of the Enzyme's Active Site.
  作者：Yuji ISHIHARA、Koki KATO、Giichi GOTO

  DOI：10.1248/cpb.39.3225

  日期：——

  It has been suggested that the active site of acetylcholinesterase contains a hydrophobic binding site (HBS-1), which is closely adjacent to both the anionic and the esteratic sites. In this paper, we assumed that there exists another hydrophobic binding site (HBS-2), some distance removed from the anionic site. On this assumption, a new working hypothesis was proposed for the design of acetylcholinesterase inhibitors. A series of 2-[ω-[N-alkyl-N-(ω-phenyl-alkyl)amino]alkyl]-1H-isoindole-1, 3(2H)-diones was designed based on this hypothesis and tested for its inhibitory activities on acetylcholinesterase. Some in this series were revealed to be more potent than physostigmine. Optimum activity was found to be associated with a five carbon chain length separating the benzylamino group from the 1H-isoindole-1, 3(2H)-dione (phthalimide) moiety. Quantitative study of substitution effect on the phthalimide moiety revealed that hydrophilic and electron-withdrawing groups enhance the activity.

  有人提出，乙酰胆碱酯酶的活性部位包含一个疏水性结合位点(HBS-1)，该位点紧邻阴离子位点和酯酶位点。本文假设存在另一个疏水性结合位点(HBS-2)，该位点与阴离子位点相距一定距离。基于此假设，我们提出了设计新型乙酰胆碱酯酶抑制剂的工作假说。依据该假说，设计了一系列2-[ω-[N-烷基-N-(ω-苯基-烷基)氨基]烷基]-1H-异吲哚-1,3(2H)-二酮，并测试了它们对乙酰胆碱酯酶的抑制活性。系列中某些化合物的抑制活性显示出比毒扁豆碱更强的效力。最佳活性与苄氨基与1H-异吲哚-1,3(2H)-二酮(邻苯二甲酰亚胺)部分之间间隔五个碳原子相关。对邻苯二甲酰亚胺部分进行取代效应的定量研究发现，亲水性和吸电子基团能提高活性。
• Multitarget-directed resveratrol derivatives: anti-cholinesterases, anti-β-amyloid aggregation and monoamine oxidase inhibition properties against Alzheimer's disease
  作者：Long-Fei Pan、Xiao-Bing Wang、Sai-Sai Xie、Su-Yi Li、Ling-Yi Kong

  DOI：10.1039/c3md00376k

  日期：——

  Resveratrol derivatives were designed and synthesized as multitarget-directed agents for treating AD, and 6r was a balanced inhibitor toward all the tested targets.

  白藜芦醇衍生物被设计并合成为治疗阿尔茨海默病的多靶向药物，其中6r是对所有测试靶点均具有平衡抑制作用的。