2-{(6-Chloro-naphthalene-2-sulfonyl)-[1-(3-fluoro-2'-methanesulfonyl-biphenyl-4-yl)-2-oxo-piperidin-3-yl]-amino}-N-(2-dimethylamino-ethyl)-acetamide | 477739-38-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 2-{(6-Chloro-naphthalene-2-sulfonyl)-[1-(3-fluoro-2'-methanesulfonyl-biphenyl-4-yl)-2-oxo-piperidin-3-yl]-amino}-N-(2-dimethylamino-ethyl)-acetamide
• 英文别名: 2-[(6-chloronaphthalen-2-yl)sulfonyl-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]amino]-N-[2-(dimethylamino)ethyl]acetamide
• CAS: 477739-38-1
• 化学式: C₃₄H₃₆ClFN₄O₆S₂
• 分子量: 715.266
• InChiKey: KMACYARVZNZZDD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  48
• 可旋转键数：
  11
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  141
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  {(6-chloro-naphthalene-2-sulfonyl)-[1-(3-fluoro-2'-methanesulfonylbiphenyl-4-yl)-2-oxo-piperidin-3-yl]amino}acetic acid 、 N,N-二甲基乙二胺 在 4-二甲氨基吡啶 、 TEA 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 2-{(6-Chloro-naphthalene-2-sulfonyl)-[1-(3-fluoro-2'-methanesulfonyl-biphenyl-4-yl)-2-oxo-piperidin-3-yl]-amino}-N-(2-dimethylamino-ethyl)-acetamide
  参考文献：
  名称：

  Sulfonamidolactam inhibitors of coagulation factor Xa

  摘要：

  As part of an effort to identify novel backups for previously reported pyrazole-based coagulation Factor Xa inhibitors, the pyrazole 5-carboxamide moiety was replaced by 3-(sulfonylamino)-2-piperidone. This led to the identification of a structurally diverse chemotype that was further optimized to incorporate neutral or weakly basic aryl and heteroaryl P1 groups while maintaining good potency versus Factor Xa. Substitution at the sulfonamide nitrogen provided further improvements in potency and as did introduction of alternate P4 moieties. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.02.054

文献信息

• Monocyclic or bicyclic carbocycles and heterocycles as factor Xa inhibitors
  申请人：——

  公开号：US20020183324A1

  公开（公告）日：2002-12-05

  The present application describes monocyclic or bicyclic carbocycles and heterocycles and derivatives thereof of Formula I: 1 or pharmaceutically acceptable salt forms thereof, which are useful as inhibitors of factor Xa.

  本申请描述了单环或双环碳环和杂环以及其衍生物的化合物I的公式，或其药用可接受的盐形式，这些化合物对于Xa因子的抑制剂具有用处。
• MONOCYCLIC OR BICYCLIC CARBOCYCLES AND HETEROCYCLES AS FACTOR XA INHIBITORS
  申请人：Bristol-Myers Squibb Pharma Company

  公开号：EP1337251A1

  公开（公告）日：2003-08-27
• US6710058B2
  申请人：——

  公开号：US6710058B2

  公开（公告）日：2004-03-23
• US6951872B2
  申请人：——

  公开号：US6951872B2

  公开（公告）日：2005-10-04
• [EN] MONOCYCLIC OR BICYCLIC CARBOCYCLES AND HETEROCYCLES AS FACTOR XA INHIBITORS<br/>[FR] CARBOCYCLES ET HETEROCYCLES MONOCYCLIQUES OU BICYCLIQUES UTILISES COMME INHIBITEURS DU FACTEUR XA
  申请人：BRISTOL MYERS SQUIBB PHARMA CO

  公开号：WO2002102380A1

  公开（公告）日：2002-12-27

  The present application describes monocyclic or bicyclic carbocycles and heterocycles and derivatives thereof of formula I: or pharmaceutically acceptable salt forms thereof, which are useful as inhibitors of factor Xa.