ethyl ({({7-[amino(imino)methyl]-2-naphthyl}methyl)[4-(4-butyl-1,4-diazepan-1-yl)phenyl]amino}sulfonyl)acetate | 714249-35-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: ethyl ({({7-[amino(imino)methyl]-2-naphthyl}methyl)[4-(4-butyl-1,4-diazepan-1-yl)phenyl]amino}sulfonyl)acetate
• CAS: 714249-35-1
• 化学式: C₃₁H₄₁N₅O₄S
• 分子量: 579.764
• InChiKey: DJSBIJGVXHCFNJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.34
• 重原子数：
  41.0
• 可旋转键数：
  12.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  120.03
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  ethyl ({({7-[amino(imino)methyl]-2-naphthyl}methyl)[4-(4-butyl-1,4-diazepan-1-yl)phenyl]amino}sulfonyl)acetate 在 盐酸 作用下， 反应 15.0h， 以20%的产率得到({({7-[amino(imino)methyl]-2-naphthyl}methyl)[4-(4-butyl-1,4-diazepan-1-yl)phenyl]amino}sulfonyl)acetic acid hydrochloric acid salt 1:2.3
  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：

  在 乙酸铵 作用下， 以 乙醇 为溶剂， 反应 24.0h， 生成 ethyl ({({7-[amino(imino)methyl]-2-naphthyl}methyl)[4-(4-butyl-1,4-diazepan-1-yl)phenyl]amino}sulfonyl)acetate
  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