6-Chloro-naphthalene-2-sulfonic acid[1-(3-fluoro-2'-methanesulfonyl-biphenyl-4-yl)-2-oxo-piperidin-3-yl]-[2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]-amide | 641612-59-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 6-Chloro-naphthalene-2-sulfonic acid[1-(3-fluoro-2'-methanesulfonyl-biphenyl-4-yl)-2-oxo-piperidin-3-yl]-[2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]-amide
• 英文别名: 6-chloro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]naphthalene-2-sulfonamide
• CAS: 641612-59-1
• 化学式: C₃₅H₃₆ClFN₄O₆S₂
• 分子量: 727.277
• InChiKey: ZBLBDXGNPSSNFF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  49
• 可旋转键数：
  8
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  132
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  N-甲基哌嗪 、 {(6-chloro-naphthalene-2-sulfonyl)-[1-(3-fluoro-2'-methanesulfonylbiphenyl-4-yl)-2-oxo-piperidin-3-yl]amino}acetic acid 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 6-Chloro-naphthalene-2-sulfonic acid[1-(3-fluoro-2'-methanesulfonyl-biphenyl-4-yl)-2-oxo-piperidin-3-yl]-[2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]-amide
  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

• Sulfonylaminovalerolactams and derivatives thereof as factor Xa inhibitors
  申请人：——

  公开号：US20040006062A1

  公开（公告）日：2004-01-08

  The present application describes sulfonylaminovalerolactams and derivatives thereof of Formula I: 1 or pharmaceutically acceptable salt forms thereof, wherein ring G is a mono- or bicyclic carbocycle or heterocycle. Compounds of the present invention are useful as inhibitors of trypsin-like serine proteases, specifically factor Xa.

  本申请描述了Formula I中的磺酰氨基戊内内酰胺及其衍生物，或其药用盐形式，其中环G是单环或双环碳环或杂环。本发明的化合物可用作胰蛋白酶样丝氨酸蛋白酶抑制剂，特别是对凝血因子Xa的抑制剂。