4-[[2-[[4-[[[(Adamantane-1-yl)acetyl]amino]acetyl]piperazine-1-yl]methyl]phenoxy]methyl]benzoic acid methyl ester | 1335113-30-8

• 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: 4-[[2-[[4-[[[(Adamantane-1-yl)acetyl]amino]acetyl]piperazine-1-yl]methyl]phenoxy]methyl]benzoic acid methyl ester
• 英文别名: methyl 4-[[2-[[4-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperazin-1-yl]methyl]phenoxy]methyl]benzoate
• CAS: 1335113-30-8
• 化学式: C₃₄H₄₃N₃O₅
• 分子量: 573.733
• InChiKey: KSISWIVDFITFKQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  42
• 可旋转键数：
  11
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  88.2
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4-[[2-[[4-[[[(Adamantane-1-yl)acetyl]amino]acetyl]piperazine-1-yl]methyl]phenoxy]methyl]benzoic acid methyl ester 在 水 、 sodium hydroxide 作用下， 以 甲醇 为溶剂， 反应 14.0h， 以93%的产率得到4-((2-((4-(2-(2-((3r,5r,7r)-adamantan-1-yl)acetamido)acetyl)piperazin-1-yl)methyl)phenoxy)methyl)benzoic acid
  参考文献：
  名称：

  [EN] LIPID-LINKED PRODRUGS
  [FR] PROMÉDICAMENTS LIÉS À DES LIPIDES

  摘要：

  公开号：

  WO2017106957A8
• 作为产物：
  描述：

  4-[(2-甲酰基苯氧基)甲基]-苯甲酸甲酯 、 2-(adamantan-1-yl)-N-(2-oxo-2-(piperazin-1-yl)ethyl)acetamide 在 三乙酰氧基硼氢化钠 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 以72%的产率得到4-[[2-[[4-[[[(Adamantane-1-yl)acetyl]amino]acetyl]piperazine-1-yl]methyl]phenoxy]methyl]benzoic acid methyl ester
  参考文献：
  名称：

  Inhibition of Ebola Virus Infection: Identification of Niemann-Pick C1 as the Target by Optimization of a Chemical Probe

  摘要：

  A high-throughput screen identified adamantane dipeptide 1 as an inhibitor of Ebola virus (EboV) infection. Hit-to-lead optimization to determine the structure-activity relationship (SAR) identified the more potent EboV inhibitor 2 and a photoaffinity labeling agent 3. These antiviral compounds were employed to identify the target as Niemann-Pick C1 (NPC1), a host protein that binds the EboV glycoprotein and is essential for infection. These studies establish NPC1 as a promising target for antiviral therapy.

  DOI：

  10.1021/ml300370k

文献信息

• Small Molecule Inhibitors of Ebola and Lassa Fever Viruses
  申请人：Cunningham James

  公开号：US20140329834A1

  公开（公告）日：2014-11-06

  The present invention relates to compositions and methods for the treatment of infection by enveloped viruses, such as Ebola and Lassa fever viruses.

  本发明涉及用于治疗被包膜病毒感染，如埃博拉和拉沙热病毒的组合物和方法。
• Lipid-linked prodrugs
  申请人：The University of British Columbia

  公开号：US10780174B2

  公开（公告）日：2020-09-22

  This invention provides lipid-linked prodrugs having structures as set out herein. Uses of such lipid-linked prodrug compounds for treatment of various indications, and methods for making and using lipid-linked prodrugs are also provided.

  本发明提供了具有本文所述结构的脂联原药。本发明还提供了这种脂联原药化合物用于治疗各种适应症的用途，以及脂联原药的制造和使用方法。
• Lipid-Linked Prodrugs
  申请人：The University of British Columbia

  公开号：US20190151458A1

  公开（公告）日：2019-05-23

  This invention provides lipid-linked prodrugs having structures as set out herein. Uses of such lipid-linked prodrug compounds for treatment of various indications, and methods for making and using lipid-linked prodrugs are also provided.
• SMALL MOLECULE INHIBITORS OF EBOLA AND LASSA FEVER VIRUSES AND METHODS OF USE
  申请人：President and Fellows of Harvard College

  公开号：US20210163454A1

  公开（公告）日：2021-06-03

  Disclosed herein are compounds having a structure of formula (I), compositions and methods useful for the treatment of a disease or infection, such as a viral infection (e.g., Ebola), cancer and obesity: wherein A is N or CR 8 ; Z is E is selected from optionally substituted alkyl, cycloalkyl, arylalkyl, cycloalkylalkyl, amino, alkoxy, cycloalkyloxy, and cycloalkylamino; R 1 is selected from optionally substituted aryl and heteroaryl, R 2 and R 3 are independently selected from H, deutero, optionally substituted alkyl, haloalkyl, or R 2 and R 3 , together with the carbon to which they are bound, combine to form a carbonyl; and R 8 is selected from H, deutero, halo, hydroxyl, cyano, amino, alkyl, alkoxy, carboxy, alkoxycarbonyl, and aminocarbonyl, provided that E is not
• US9452992B2
  申请人：——

  公开号：US9452992B2

  公开（公告）日：2016-09-27