3-(2,5-dimethoxy-benzenesulfonylamino)-propionic acid | 692745-60-1

• 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: 3-(2,5-dimethoxy-benzenesulfonylamino)-propionic acid
• 英文别名: 3-(2,5-dimethoxybenzenesulfonylamino)propionic acid；3-[(2,5-Dimethoxyphenyl)sulfonylamino]propanoic acid
• CAS: 692745-60-1
• 化学式: C₁₁H₁₅NO₆S
• mdl: MFCD05741303
• 分子量: 289.309
• InChiKey: YDPQEBYKXVDNRX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  19
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  110
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  哌嗪 、 3-(2,5-dimethoxy-benzenesulfonylamino)-propionic acid 在 1-羟基苯并三唑 、 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 4.0h， 以52%的产率得到N,N'-(3,3'-(piperazine-1,4-diyl)bis(3-oxopropane-3,1-diyl))bis(2,5-dimethoxybenzenesulfonamide)
  参考文献：
  名称：

  In silico identification, design and synthesis of novel piperazine-based antiviral agents targeting the hepatitis C virus helicase

  摘要：

  A structure-based virtual screening of commercial compounds was carried out on the HCV NS3 helicase structure, with the aim to identify novel inhibitors of HCV replication. Among a selection of 13 commercial structures, one compound was found to inhibit the subgenomic HCV replicon in the low micromolar range. Different series of new piperazine-based analogues were designed and synthesised, and among them, several novel structures exhibited antiviral activity in the HCV replicon assay. Some of the new compounds were also found to inhibit HCV NS3 helicase function in vitro, and one directly bound NS3 with a dissociation constant of 570 +/- 270 nM. (C) 2016 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2016.10.043
• 作为产物：
  描述：

  2,5-二甲氧基苯磺酰氯 、 β-丙氨酸 在 sodium hydroxide 作用下， 以 水 为溶剂， 反应 1.0h， 以64%的产率得到3-(2,5-dimethoxy-benzenesulfonylamino)-propionic acid
  参考文献：
  名称：

  In silico identification, design and synthesis of novel piperazine-based antiviral agents targeting the hepatitis C virus helicase

  摘要：

  A structure-based virtual screening of commercial compounds was carried out on the HCV NS3 helicase structure, with the aim to identify novel inhibitors of HCV replication. Among a selection of 13 commercial structures, one compound was found to inhibit the subgenomic HCV replicon in the low micromolar range. Different series of new piperazine-based analogues were designed and synthesised, and among them, several novel structures exhibited antiviral activity in the HCV replicon assay. Some of the new compounds were also found to inhibit HCV NS3 helicase function in vitro, and one directly bound NS3 with a dissociation constant of 570 +/- 270 nM. (C) 2016 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2016.10.043

文献信息

• Substituted hexahydropyrazino (1,2-a) pyrimidine-4,7-dione derivatives, processes for their preparation and their use as medicaments
  申请人：Flohr Stefanie

  公开号：US20050004131A1

  公开（公告）日：2005-01-06

  Substituted hexahydropyrazino[1,2-a]pyrimidine-4,7-dione derivatives, processes for their preparation and their use as medicaments The invention relates to substituted hexahydropyrazino[1,2-a]pyrimidine-4,7-dione derivatives and to the physiologically tolerated salts and physiologically functional derivatives thereof. Compounds of the formula I in which the radicals have the stated meanings, and the physiologically tolerated salts thereof and processes for preparing them are described. The compounds are suitable for example as anorectic agents.

  取代的六氢吡嗪[1,2-a]嘧啶-4,7-二酮衍生物，其制备方法及其用作药物。本发明涉及取代的六氢吡嗪[1,2-a]嘧啶-4,7-二酮衍生物以及其生理耐受盐和生理功能衍生物。描述了具有以下式I的化合物，其中基团具有所述含义，以及其生理耐受盐和制备它们的方法。这些化合物例如适用于作为厌食剂。
• SUBSTITUTED HEXAHYDROPYRAZINO [1,2-A] PYRIMIDINE-4,7-DIONE DERIVATIVES, PROCESS FOR THEIR PREPARATION AND THEIR USE AS MEDICAMENTS
  申请人：Flohr Stefanie

  公开号：US20080221113A1

  公开（公告）日：2008-09-11

  Substituted hexahydropyrazino[1,2-a]pyrimidine-4,7-dione derivatives, processes for their preparation and their use as medicaments The invention relates to substituted hexahydropyrazino[1,2-a]pyrimidine-4,7-dione derivatives and to the physiologically tolerated salts and physiologically functional derivatives thereof. Compounds of the formula I in which the radicals have the stated meanings, and the physiologically tolerated salts thereof and processes for preparing them are described. The compounds are suitable for example as anorectic agents.

  替代的六氢吡嗪并[1,2-a]嘧啶-4,7-二酮衍生物，其制备过程以及作为药物的用途。本发明涉及替代的六氢吡嗪并[1,2-a]嘧啶-4,7-二酮衍生物及其生理上可耐受的盐和生理上功能性衍生物。描述了式I的化合物，其中基团具有所述的含义，以及其生理上可耐受的盐和制备它们的方法。这些化合物例如适用于作为抑制食欲的药物。
• SUBSTITUIERTE HEXAHYDRO-PYRAZINO(1,2-A)PYRIMIDIN-4,7-DIONDERIVATE, VERFAHREN ZU IHRER HERSTELLUNG UND IHRE VERWENDUNG ALS ARZNEIMITTEL
  申请人：Sanofi-Aventis Deutschland GmbH

  公开号：EP1599480B1

  公开（公告）日：2010-06-30
• US7390814B2
  申请人：——

  公开号：US7390814B2

  公开（公告）日：2008-06-24
• US7750005B2
  申请人：——

  公开号：US7750005B2

  公开（公告）日：2010-07-06