7-({[(4-azepan-1-yl)phenyl]amino}methyl)-1,4-diazepane-1-carboxylate | 714248-98-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 7-({[(4-azepan-1-yl)phenyl]amino}methyl)-1,4-diazepane-1-carboxylate
• CAS: 714248-98-3
• 化学式: C₂₄H₂₅N₃
• 分子量: 355.483
• InChiKey: VKOKRQKIENDJIA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  27.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  39.06
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  7-({[(4-azepan-1-yl)phenyl]amino}methyl)-1,4-diazepane-1-carboxylate 在 吡啶 、 乙酸铵 、 盐酸 作用下， 以 乙醇 、 1,2-二氯乙烷 为溶剂， 反应 51.0h， 生成 7-({4-(azepan-1-ylphenyl)(methylsulfonyl)amino}methyl)naphthalene-2-carboximidamide hydrochloric acid salt 1:1.9
  参考文献：
  名称：

  Synthesis and biological activity of novel 1,4-diazepane derivatives as factor Xa inhibitor with potent anticoagulant and antithrombotic activity

  摘要：

  Factor Xa (fXa) is a serine protease involved in the coagulation cascade, which has received great interest as a potential target for the development of new antithrombotic drugs. Herein we report a novel series of fXa inhibitors in which the 1,4-diazepane moiety was designed to interact with the S4 aryl-binding domain of the fXa active site. Compound 13 (YM-96765) showed potent fXa inhibitory activity (IC50 = 6.8 nM) and effective antithrombotic activity without prolonging bleeding time. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2004.02.022
• 作为产物：
  描述：

  六氢-1-(4-硝基苯基)-1H-氮杂卓 在 palladium on activated charcoal 氢气 、 三乙酰氧基硼氢化钠 、 溶剂黄146 作用下， 以 乙醇 、 1,2-二氯乙烷 为溶剂， 反应 21.0h， 生成 7-({[(4-azepan-1-yl)phenyl]amino}methyl)-1,4-diazepane-1-carboxylate
  参考文献：
  名称：

  Synthesis and biological activity of novel 1,4-diazepane derivatives as factor Xa inhibitor with potent anticoagulant and antithrombotic activity

  摘要：

  Factor Xa (fXa) is a serine protease involved in the coagulation cascade, which has received great interest as a potential target for the development of new antithrombotic drugs. Herein we report a novel series of fXa inhibitors in which the 1,4-diazepane moiety was designed to interact with the S4 aryl-binding domain of the fXa active site. Compound 13 (YM-96765) showed potent fXa inhibitory activity (IC50 = 6.8 nM) and effective antithrombotic activity without prolonging bleeding time. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2004.02.022