VX-166 | 800408-39-3

• 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: VX-166
• 英文别名: (S,S)-3-[2-(3-methoxycarbonylamino-2-oxo-2H-pyridin-1-yl)butyrylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid；(3S)-3-[[(2S)-2-[3-(methoxycarbonylamino)-2-oxopyridin-1-yl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• CAS: 800408-39-3
• 化学式: C₂₂H₂₁F₄N₃O₈
• 分子量: 531.418
• InChiKey: WQNDPVUOABHOHK-KBPBESRZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  37
• 可旋转键数：
  12
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  151
• 氢给体数：
  3
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  VX-166 在 三氟乙酸酐 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 以80%的产率得到(S,S,S)-(2-oxo-1-{1-[5-oxo-3a-(2,3,5,6-tetrafluoro-phenoxymethyl)-3a,5,6,6atetrahydro-furo[3,2-d]oxazol-2-yl]-propyl}-1,2-dihydro-pyridin-3-yl)carbamic acid methyl ester
  参考文献：
  名称：

  Synthesis and evaluation of novel prodrugs of caspase inhibitors

  摘要：

  A novel type of caspase inhibitor prodrug that improves systemic exposure after oral administration in rats has been designed. Such a prodrug, based on a 6,6a-dihydrofuro[3,2-d]oxazol-5(3aH)-one motif, has the advantage of rapidly liberating the active inhibitor without producing any cleavage by-product. Prodrugs 6-8, are synthesised in a high yielding one-step transformation from the active parents with high diastereomeric excess. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.10.102

文献信息

• Caspase inhibitors and uses thereof
  申请人：——

  公开号：US20040242494A1

  公开（公告）日：2004-12-02

  The present invention provides a compound of formula I: 1 wherein R 1 , R 2 , R 3 , R 4 , and R 5 are as defined herein. The present invention also provides pharmaceutical compositions and methods using such compositions for treating a caspase-mediated diseases and processes for preparing the compounds of the invention.

  本发明提供了一种化合物，其化学式为： 1 其中R 1 ，R 2 ，R 3 ，R 4 和R 5 如本文所定义。本发明还提供了药物组合物和使用这种组合物治疗半胱天冬酶介导的疾病的方法，以及制备本发明化合物的方法。
• TREATMENT OF THE COMPLICATIONS OF CHRONIC LIVER DISEASE
  申请人：Conatus Pharmaceuticals, Inc.

  公开号：US20160213736A1

  公开（公告）日：2016-07-28

  Provided herein are methods and compositions for treatment of a portal hypertension and cirrhosis by administering a of a caspase inhibitor alone or in combination with current treatments for portal hypertension. Also provided are methods and compositions for reducing the progression of the clinical complications associated with portal hypertension by administering the caspase inhibitors described herein.

  本文提供了一种治疗门静脉高压和肝硬化的方法和组合物，通过单独或与当前门静脉高压治疗方案结合使用半胱氨酸蛋白酶抑制剂。同时，还提供了一种通过给予本文描述的半胱氨酸蛋白酶抑制剂来减少与门静脉高压相关的临床并发症进展的方法和组合物。
• CASPASE INHIBITORS AND USES THEREOF
  申请人：Brenchley Guy

  公开号：US20090093416A1

  公开（公告）日：2009-04-09

  The present invention provides a compound of formula I: wherein R 1 , R 2 , R 3 , R 4 , and R 5 are as defined herein. The present invention also provides pharmaceutical compositions and methods using such compositions for treating a caspase-mediated diseases and processes for preparing the compounds of the invention.

  本发明提供了一种I式化合物，其中R1、R2、R3、R4和R5如本文所定义。本发明还提供了制备该发明化合物的方法以及使用该化合物治疗半胱天冬酶介导的疾病的制药组合物和方法。
• 3-[2-(3-Amino-2-oxo-2H-pyridin-1-yl)-acetylamino]-4-oxo-pentanoic acid derivatives and their use as caspase inhibitors
  申请人：VERTEX PHARMACEUTICALS INCORPORATED

  公开号：EP2412707A2

  公开（公告）日：2012-02-01

  The present invention provides a compound of formula I: wherein R1, R2, R3, R4, and R5 are as defined herein. The present invention also provides pharmaceutical compositions and methods using such compositions for treating a caspase-mediated diseases and processes for preparing the compounds of the invention.

  本发明提供了一种式 I 的化合物： 其中 R1、R2、R3、R4 和 R5 如本文所定义。本发明还提供了治疗卡巴酶介导的疾病的药物组合物和使用这种组合物的方法，以及制备本发明化合物的工艺。
• TREATMENT OF THE COMPLICATIONS OF CHRONIC LIVER DISEASE WITH EMRICASAN
  申请人：Conatus Pharmaceuticals, Inc.

  公开号：EP3444011A1

  公开（公告）日：2019-02-20

  Provided herein is a compound for use in a method of treating or preventing a complication of a chronic liver disease, wherein the compound is: or a pharmaceutically acceptable salt thereof.

  本文提供了一种用于治疗或预防慢性肝病并发症方法的化合物，其中该化合物是 或其药学上可接受的盐。