1-(3-nitro-4-chlorophenyl)-5-[(2'-t-butylaminosulfonyl-[1,1']-biphen-4-yl)aminocarbonyl]tetrazole | 209959-80-8

• 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: 1-(3-nitro-4-chlorophenyl)-5-[(2'-t-butylaminosulfonyl-[1,1']-biphen-4-yl)aminocarbonyl]tetrazole
• 英文别名: N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]-1-(4-chloro-3-nitrophenyl)tetrazole-5-carboxamide
• CAS: 209959-80-8
• 化学式: C₂₄H₂₂ClN₇O₅S
• 分子量: 556.002
• InChiKey: KTAIQQNKFUFSSX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  38
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  173
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  1-(3-nitro-4-chlorophenyl)-5-[(2'-t-butylaminosulfonyl-[1,1']-biphen-4-yl)aminocarbonyl]tetrazole 在 tin(ll) chloride 作用下， 生成 1-(3-Amino-4-chloro-phenyl)-1H-tetrazole-5-carboxylic acid (2'-sulfamoyl-biphenyl-4-yl)-amide; compound with trifluoro-acetic acid
  参考文献：
  名称：

  Nonbenzamidine tetrazole derivatives as factor Xa inhibitors

  摘要：

  Factor Xa (fXa) is an important serine protease that holds the central position linking the intrinsic and extrinsic activation mechanisms in the blood coagulation cascade. Therefore, inhibition of fXa has potential therapeutic applications in the treatments of both arterial and venous thrombosis. Herein we describe a series of tetrazole fXa inhibitors containing benzamidine mimics as the P, substrate, of which the aminobenzisoxazole moiety was found to be the most potent benzamidine mimic. SR374 (12) inhibits fXa with a K-i value of 0.35 nM and is very selective for fXa over thrombin and trypsin. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00951-4
• 作为产物：
  描述：

  2-(4-氨基苯基)-N-叔丁基苯磺酰胺 、 1-(3-nitro-4-chlorophenyl)-5-carboethoxytetrazole 在 三甲基铝 作用下， 以 二氯甲烷 为溶剂， 生成 1-(3-nitro-4-chlorophenyl)-5-[(2'-t-butylaminosulfonyl-[1,1']-biphen-4-yl)aminocarbonyl]tetrazole
  参考文献：
  名称：

  Nonbenzamidine tetrazole derivatives as factor Xa inhibitors

  摘要：

  Factor Xa (fXa) is an important serine protease that holds the central position linking the intrinsic and extrinsic activation mechanisms in the blood coagulation cascade. Therefore, inhibition of fXa has potential therapeutic applications in the treatments of both arterial and venous thrombosis. Herein we describe a series of tetrazole fXa inhibitors containing benzamidine mimics as the P, substrate, of which the aminobenzisoxazole moiety was found to be the most potent benzamidine mimic. SR374 (12) inhibits fXa with a K-i value of 0.35 nM and is very selective for fXa over thrombin and trypsin. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00951-4

文献信息

• NITROGEN CONTAINING HETEROAROMATICS AS FACTOR Xa INHIBITORS
  申请人：Bristol-Myers Squibb Pharma Company

  公开号：EP0946508B1

  公开（公告）日：2009-09-23