4-(4-Benzyloxy-2-methanesulfonylamino-5-methoxy-benzylamino)-benzamidine

• 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: 4-(4-Benzyloxy-2-methanesulfonylamino-5-methoxy-benzylamino)-benzamidine
• 英文别名: 4-[[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]methylamino]benzenecarboximidamide
• 化学式: C₂₃H₂₆N₄O₄S
• 分子量: 454.55
• InChiKey: CRFICMUDNBIMKL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  32
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  135
• 氢给体数：
  4
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  4-aminobenzamidine dihydrochloride 在 platinum on activated charcoal 氢气 、 sodium methylate 、 magnesium sulfate 作用下， 以 甲醇 为溶剂， 生成 4-(4-Benzyloxy-2-methanesulfonylamino-5-methoxy-benzylamino)-benzamidine
  参考文献：
  名称：

  Design of selective phenylglycine amide tissue factor/factor VIIa inhibitors

  摘要：

  Proof of concept experiments have shown that tissue factor/factor Vila inhibitors have antithrombotic activity without enhancing bleeding propensity. Starting from lead compounds generated by a biased combinatorial approach, phenylglycine amide tissue factor/factor Vila inhibitors with low nanomolar affinity and good selectivity against other serine proteases of the coagulation cascade were designed, using the guidance of X-ray structural analysis and molecular modelling. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.10.092

文献信息

• Design of selective phenylglycine amide tissue factor/factor VIIa inhibitors
  作者：Katrin Groebke Zbinden、David W. Banner、Jean Ackermann、Allan D’Arcy、Daniel Kirchhofer、Yu-Hua Ji、Thomas B. Tschopp、Sabine Wallbaum、Lutz Weber

  DOI：10.1016/j.bmcl.2004.10.092

  日期：2005.2

  Proof of concept experiments have shown that tissue factor/factor Vila inhibitors have antithrombotic activity without enhancing bleeding propensity. Starting from lead compounds generated by a biased combinatorial approach, phenylglycine amide tissue factor/factor Vila inhibitors with low nanomolar affinity and good selectivity against other serine proteases of the coagulation cascade were designed, using the guidance of X-ray structural analysis and molecular modelling. (C) 2004 Elsevier Ltd. All rights reserved.