3-[[5-(Methylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropylcarbamoyl)phenyl]benzoyl]amino]benzoic acid | 790230-16-9

• 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: 3-[[5-(Methylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropylcarbamoyl)phenyl]benzoyl]amino]benzoic acid
• CAS: 790230-16-9
• 化学式: C₃₁H₃₅N₃O₆
• 分子量: 545.635
• InChiKey: JZVQICDZTXSSCN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  40
• 可旋转键数：
  11
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  134
• 氢给体数：
  4
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  3-[[5-(Methylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropylcarbamoyl)phenyl]benzoyl]amino]benzoic acid 在 N,N-二异丙基乙胺 氯化铵 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三氟乙酸 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 生成 2-[2-[(3-Carbamoylphenyl)carbamoyl]-4-(methylamino)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
  参考文献：
  名称：

  Potent and selective TF/FVIIa inhibitors containing a neutral P1 ligand

  摘要：

  Inhibition of tissue factor/factor VIIa complex (TF/FVIIa) is an attractive strategy for antithrombotic therapies. We began with an investigation of a non-amidine TF/FVIIa inhibitor based on a modification of amidine compound 1. Optimization of the substituents on the P1 phenyl portion of the compound 1 led to a neutral or less basic alternative for the 4-amidinophenyl moiety. By further optimization of the substituents on the central phenyl ring, a highly potent and selective TF/FVIIa inhibitor 17d was discovered. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.08.010
• 作为产物：
  描述：

  tert-butyl 4-(isobutylamino)carbonyl-2'-{[3-(methoxycarbonyl)phenyl]amino}carbonyl-4'-[methyl(trifluoroacetyl)amino]biphenyl-2-carboxylate 在 sodium hydroxide 作用下， 以 甲醇 、 水 为溶剂， 反应 2.0h， 以115 mg的产率得到3-[[5-(Methylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropylcarbamoyl)phenyl]benzoyl]amino]benzoic acid
  参考文献：
  名称：

  Potent and selective TF/FVIIa inhibitors containing a neutral P1 ligand

  摘要：

  Inhibition of tissue factor/factor VIIa complex (TF/FVIIa) is an attractive strategy for antithrombotic therapies. We began with an investigation of a non-amidine TF/FVIIa inhibitor based on a modification of amidine compound 1. Optimization of the substituents on the P1 phenyl portion of the compound 1 led to a neutral or less basic alternative for the 4-amidinophenyl moiety. By further optimization of the substituents on the central phenyl ring, a highly potent and selective TF/FVIIa inhibitor 17d was discovered. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.08.010