6-(5-chloro-2-methoxybenzyl)-1-(2,4,6-trimethoxybenzyl)-1,4-diazepan-2,5-dione | 889857-38-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 6-(5-chloro-2-methoxybenzyl)-1-(2,4,6-trimethoxybenzyl)-1,4-diazepan-2,5-dione
• 英文别名: 6-[(5-Chloro-2-methoxyphenyl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-2,5-dione
• CAS: 889857-38-9
• 化学式: C₂₃H₂₇ClN₂O₆
• 分子量: 462.93
• InChiKey: UHWOJUCYDDAZDX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  32
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  86.3
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  6-(5-chloro-2-methoxybenzyl)-1-(2,4,6-trimethoxybenzyl)-1,4-diazepan-2,5-dione 在 正丁基锂 、 三乙胺 、 三氟乙酸 作用下， 以 四氢呋喃 、 正己烷 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 11.16h， 生成 (2R)-2-({[6-(5-chloro-2-methoxybenzyl)-3,7-dioxo-1,4-diazepan-1-yl]carbonyl}amino)butanoic acid
  参考文献：
  名称：

  Discovery of novel series of 6-benzyl substituted 4-aminocarbonyl-1,4-diazepane-2,5-diones as human chymase inhibitors using structure-based drug design

  摘要：

  A novel series of 6-benzyl substituted 4-aminocarbonyl-1,4-diazepane-2,5-diones were explored as human chymase inhibitors using structure-based drug design according to the X-ray cocrystal structure of chymase and compound 1. The optimization focused on the prime site led to the attainment of compounds that showed potent inhibitory activity, and among them, 18R shows a novel interaction mode. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.04.079
• 作为产物：
  描述：

  5-氯-2-甲氧基苯甲醛 在 吡啶 、 三乙烯二胺 、 盐酸 、 sodium azide 、 2 % platinum on carbon 、 水 、 氢气 、 三乙酰氧基硼氢化钠 、 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 、 二乙醇胺 、 三苯基膦 、 sodium hydroxide 、 lanthanum(lll) triflate 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 水 、 二甲基亚砜 、 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 反应 147.16h， 生成 6-(5-chloro-2-methoxybenzyl)-1-(2,4,6-trimethoxybenzyl)-1,4-diazepan-2,5-dione
  参考文献：
  名称：

  Discovery of novel series of 6-benzyl substituted 4-aminocarbonyl-1,4-diazepane-2,5-diones as human chymase inhibitors using structure-based drug design

  摘要：

  A novel series of 6-benzyl substituted 4-aminocarbonyl-1,4-diazepane-2,5-diones were explored as human chymase inhibitors using structure-based drug design according to the X-ray cocrystal structure of chymase and compound 1. The optimization focused on the prime site led to the attainment of compounds that showed potent inhibitory activity, and among them, 18R shows a novel interaction mode. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.04.079

文献信息

• 7-MEMBERED RING COMPOUND AND METHOD OF PRODUCTION AND PHARMACEUTICAL APPLICATION THEREOF
  申请人：Muto Tsuyoshi

  公开号：US20090253683A1

  公开（公告）日：2009-10-08

  A 7-membered heterocyclic compound having the formula (I), or its salt, or a solvate thereof with a chymase inhibitory action and useful for the prevention or treatment of various diseases, in which chymase is involved: a method for producing the same, and a pharmaceutical composition useful for the prevention or treatment of diseases, in which chymase is involved, including the compound of having the formula (I), or its pharmaceutically acceptable salt, or a solvate thereof are provided.

  本发明提供一种具有式(I)的7元杂环化合物或其盐或其溶剂合物，具有抑制chymase的作用，用于预防或治疗各种涉及chymase的疾病的方法，以及用于预防或治疗各种涉及chymase的疾病的药物组合物，包括具有式(I)的化合物或其药学上可接受的盐或其溶剂合物的药物组合物。
• 7-membered ring compound and method of production and pharmaceutical application thereof
  申请人：Muto Tsuyoshi

  公开号：US20090111796A1

  公开（公告）日：2009-04-30

  A 7-membered heterocyclic compound having the formula (I), or its salt, or a solvate thereof with a chymase inhibitory action and useful for the prevention or treatment of various diseases, in which chymase is involved: a method for producing the same, and a pharmaceutical composition useful for the prevention or treatment of diseases, in which chymase is involved, including the compound of having the formula (I), or its pharmaceutically acceptable salt, or a solvate thereof are provided.

  提供了一种具有以下公式（I）或其盐或溶剂化物的七元杂环化合物，具有抑制chymase作用，可用于预防或治疗各种涉及chymase的疾病的方法，以及用于预防或治疗这些疾病的制药组合物，包括具有以下公式（I）或其药学上可接受的盐或溶剂化物的化合物。
• SEVEN-MEMBERED RING COMPOUND, PRODUCTION METHOD THEREOF AND PHARMACEUTICAL USE THEREOF
  申请人：Asubio Pharma Co., Ltd.

  公开号：EP2025672A1

  公开（公告）日：2009-02-18

  A 7-membered heterocyclic compound having the formula (I), or its salt, or a solvate thereof with a chymase inhibitory action and useful for the prevention or treatment of various diseases, in which chymase is involved: a method for producing the same, and a pharmaceutical composition useful for the prevention or treatment of diseases, in which chymase is involved, including the compound of having the formula (I), or its pharmaceutically acceptable salt, or a solvate thereof are provided.

  本发明提供了一种具有式 (I) 的 7 元杂环化合物，或其盐，或其溶液，具有糜蛋白酶抑制作用，可用于预防或治疗涉及糜蛋白酶的各种疾病：一种生产该化合物的方法，以及一种用于预防或治疗涉及糜蛋白酶的疾病的药物组合物，包括具有式 (I) 的化合物，或其药学上可接受的盐，或其溶液。
• Aminomethyl-substituted aromatic acids as intermediates for the preparation of chymase inhibiting 1,4-diazepan-2,5-dione compounds
  申请人：Daiichi Sankyo Company, Limited

  公开号：EP2463268A1

  公开（公告）日：2012-06-13

  A compound, or its salt or a solvate thereof, having the formula (Va): for producing a 7-membered heterocyclic compound, or its salt or a solvate thereof having formula (I): the compound of formula (I) having a chymase inhibitory action and useful for the prevention or treatment of various diseases in which chymase is involved and a method of producing a compound of formula (I) from a compound of formula (Va) are provided.

  具有式 (Va) 的化合物或其盐或溶液： 用于生产式（I）的 7 元杂环化合物或其盐或其溶液： 本发明提供了具有糜蛋白酶抑制作用并可用于预防或治疗涉及糜蛋白酶的各种疾病的式 (I) 化合物，以及由式 (Va) 化合物生产式 (I) 化合物的方法。
• 7-MEMBERED RING COMPOUND, PROCESS FOR PRODUCING THE SAME, AND MEDICINAL USE THEREOF
  申请人：Daiichi Sankyo Company, Limited

  公开号：EP1820798B1

  公开（公告）日：2012-08-22