3-(2-(4-[(2-t-butylaminosulfonyl)phenyl]phenyl)aminocarbonyl-4-nitrophenoxy)benzonitrile | 330942-81-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-(2-(4-[(2-t-butylaminosulfonyl)phenyl]phenyl)aminocarbonyl-4-nitrophenoxy)benzonitrile
• 英文别名: N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-2-(3-cyanophenoxy)-5-nitrobenzamide
• CAS: 330942-81-9
• 化学式: C₃₀H₂₆N₄O₆S
• 分子量: 570.626
• InChiKey: DONLOIQQELUCLO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  41
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  163
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  3-(2-(4-[(2-t-butylaminosulfonyl)phenyl]phenyl)aminocarbonyl-4-nitrophenoxy)benzonitrile 在 盐酸 、 ammonium acetate 作用下， 以 甲醇 为溶剂， 反应 2.0h， 以45%的产率得到3-(2-(4-[(2-aminosulfonyl)phenyl]phenyl)aminocarbonyl-4-nitrophenoxy)benzamidine
  参考文献：
  名称：

  Benzamides and related inhibitors of factor Xa

  摘要：

  描述了包括其药用可接受异构体、盐、水合物、溶剂合物和前药衍生物在内的新型苯甲酰胺化合物，具有对哺乳动物凝血因子Xa的活性。还描述了含有这些化合物的组合物。这些化合物和组合物在体外或体内用于预防或治疗凝血障碍。

  公开号：

  US09108922B2
• 作为产物：
  描述：

  3-氰基苯酚 在 三甲基铝 、 potassium carbonate 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 3-(2-(4-[(2-t-butylaminosulfonyl)phenyl]phenyl)aminocarbonyl-4-nitrophenoxy)benzonitrile
  参考文献：
  名称：

  Design, synthesis, and SAR of monobenzamidines and aminoisoquinolines as factor Xa inhibitors

  摘要：

  Monoamidine FXa inhibitors 3 were designed and synthesized. SAR studies and molecular modeling led to the design of conformationally constrained diaryl ethers 4 and 5, as well as benzopyrrolidinone 7 as potent FXa inhibitors. The monoamidines show high efficacy in a DVT model, but lack desirable oral bioavailability. The benzopyrrolidinone-based aminoisoquinolines 8 do not show significant improvement in oral bioavailability. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00234-2

文献信息

• Benzamides and related inhibitors of factor Xa
  申请人：Millennium Pharmaceuticals, Inc.

  公开号：US09108922B2

  公开（公告）日：2015-08-18

  Novel benzamide compounds including their pharmaceutically acceptable isomers, salts, hydrates, solvates and prodrug derivatives having activity against mammalian factor Xa are described. Compositions containing such compounds are also described. The compounds and compositions are useful in vitro or in vivo for preventing or treating coagulation disorders.

  描述了包括其药用可接受异构体、盐、水合物、溶剂合物和前药衍生物在内的新型苯甲酰胺化合物，具有对哺乳动物凝血因子Xa的活性。还描述了含有这些化合物的组合物。这些化合物和组合物在体外或体内用于预防或治疗凝血障碍。
• [EN] BENZAMIDES AND RELATED INHIBITORS OF FACTOR Xa<br/>[FR] BENZAMIDES ET INHIBITEURS ASSOCIES DU FACTEUR XA
  申请人：COR THERAPEUTICS INC

  公开号：WO2001064643A2

  公开（公告）日：2001-09-07

  Benzamide compounds of the formulae (VI) and (VII), where the variables are as defined in the claims, including their pharmaceutically acceptable isomers, salts, hydrates, solvates and prodrug derivatives having activity against mammalian factor Xa are described. Compositions containing such compounds are also described. The compounds and compositions are useful in vitro or in vivo for preventing or treating coagulation disorders.

  本文描述了公式（VI）和（VII）的苯甲酰胺化合物，其中变量如权利要求书中所定义，包括其药学上可接受的异构体、盐、水合物、溶剂合物和前药衍生物，具有对哺乳动物因子Xa的活性。还描述了含有这些化合物的组合物。这些化合物和组合物在体内或体外用于预防或治疗凝血障碍。
• BENZAMIDES AND RELATED INHIBITORS OF FACTOR Xa
  申请人：MILLENNIUM PHARMACEUTICALS, INC.

  公开号：EP1259485B1

  公开（公告）日：2005-11-30
• BENZAMIDES AND RELATED INHIBITORS OF FACTOR XA
  申请人：Millennium Pharmaceuticals, Inc.

  公开号：US20180036296A1

  公开（公告）日：2018-02-08

  Novel benzamide compounds including their pharmaceutically acceptable isomers, salts, hydrates, solvates and prodrug derivatives having activity against mammalian factor Xa are described. Compositions containing such compounds are also described. The compounds and compositions are useful in vitro or in vivo for preventing or treating coagulation disorders.
• US6835739B2
  申请人：——

  公开号：US6835739B2

  公开（公告）日：2004-12-28