methyl 2-(4-[(2-t-butylaminosulfonyl)phenyl]phenylcarbonyl)amino-4-nitrobenzoate | 358661-72-0

• 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: methyl 2-(4-[(2-t-butylaminosulfonyl)phenyl]phenylcarbonyl)amino-4-nitrobenzoate
• 英文别名: Methyl 2-[[4-[2-(tert-butylsulfamoyl)phenyl]benzoyl]amino]-4-nitrobenzoate
• CAS: 358661-72-0
• 化学式: C₂₅H₂₅N₃O₇S
• 分子量: 511.555
• InChiKey: SIHDKCZMTGTIGK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  36
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  156
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  methyl 2-(4-[(2-t-butylaminosulfonyl)phenyl]phenylcarbonyl)amino-4-nitrobenzoate 在 三甲基铝 、 三氟乙酸 、 tin(ll) chloride 作用下， 以 二氯甲烷 、 乙酸乙酯 为溶剂， 反应 18.0h， 生成 N-(5-bromo-2-pyridinyl)-(2-(4-[(2-aminosulfonyl)phenyl]phenylcarbonyl)amino)-4-aminophenylcarboxamide
  参考文献：
  名称：

  Design, synthesis, and SAR of anthranilamide-based factor Xa inhibitors incorporating substituted biphenyl P4 motifs

  摘要：

  Anthranilamides 4 and 5 were designed and synthesized as selective and orally bioavailable factor Xa inhibitors. Structural modifications aimed at lowering their lipophilicity were performed at the central phenyl ring and at the S4 binding biphenyl region by incorporating water solublizing substituents. The resulting compounds (e.g., 7, 8, 14, 30a, and 32b) are highly potent in vitro, and show improved activity in human plasma-based thrombin generation assay. (C) 2004 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2003.11.079
• 作为产物：
  描述：

  4-{2-{[(tert-butyl)amino}sulfonyl}phenyl}benzoic acid 在 吡啶 、 氯化亚砜 作用下， 以 二氯甲烷 为溶剂， 反应 14.0h， 生成 methyl 2-(4-[(2-t-butylaminosulfonyl)phenyl]phenylcarbonyl)amino-4-nitrobenzoate
  参考文献：
  名称：

  Design, synthesis, and SAR of anthranilamide-based factor Xa inhibitors incorporating substituted biphenyl P4 motifs

  摘要：

  Anthranilamides 4 and 5 were designed and synthesized as selective and orally bioavailable factor Xa inhibitors. Structural modifications aimed at lowering their lipophilicity were performed at the central phenyl ring and at the S4 binding biphenyl region by incorporating water solublizing substituents. The resulting compounds (e.g., 7, 8, 14, 30a, and 32b) are highly potent in vitro, and show improved activity in human plasma-based thrombin generation assay. (C) 2004 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2003.11.079

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：Zhu Bing-Yan

  公开号：US20090131411A1

  公开（公告）日：2009-05-21

  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.

  本发明涉及一种新型苯甲酰胺类化合物，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。本发明还涉及含有这种化合物的组合物。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
• US6376515B2
  申请人：——

  公开号：US6376515B2

  公开（公告）日：2002-04-23