ethyl ({[4-(4-benzyl-1,4-diazepan-1-yl)phenyl][(7-cyano-2-naphthyl)methyl]amino}sulfonyl)acetate | 714249-33-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: ethyl ({[4-(4-benzyl-1,4-diazepan-1-yl)phenyl][(7-cyano-2-naphthyl)methyl]amino}sulfonyl)acetate
• CAS: 714249-33-9
• 化学式: C₃₄H₃₆N₄O₄S
• 分子量: 596.75
• InChiKey: GKNVBJJBFBEUNQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.32
• 重原子数：
  43.0
• 可旋转键数：
  10.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  93.95
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  乙醇 、 ethyl ({[4-(4-benzyl-1,4-diazepan-1-yl)phenyl][(7-cyano-2-naphthyl)methyl]amino}sulfonyl)acetate 在 盐酸 作用下， 反应 15.0h， 生成
  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：

  tert-butyl 4-(4-aminophenyl)-1,4-diazepane-1-carboxylate 在 吡啶 、 三乙酰氧基硼氢化钠 、 溶剂黄146 、 三氟乙酸 作用下， 以 二氯甲烷 、 水 、 1,2-二氯乙烷 为溶剂， 反应 22.0h， 生成 ethyl ({[4-(4-benzyl-1,4-diazepan-1-yl)phenyl][(7-cyano-2-naphthyl)methyl]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