2'-(3-Carbamoyl-phenylcarbamoyl)-4-isobutylcarbamoyl-4'-methyl-biphenyl-2-carboxylic acid methyl ester | 790230-34-1

• 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: 2'-(3-Carbamoyl-phenylcarbamoyl)-4-isobutylcarbamoyl-4'-methyl-biphenyl-2-carboxylic acid methyl ester
• CAS: 790230-34-1
• 化学式: C₂₈H₂₉N₃O₅
• 分子量: 487.555
• InChiKey: HSCVTDSCLAJPGO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.19
• 重原子数：
  36.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  127.59
• 氢给体数：
  3.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  2'-(3-Carbamoyl-phenylcarbamoyl)-4-isobutylcarbamoyl-4'-methyl-biphenyl-2-carboxylic acid methyl ester 在 sodium hydroxide 作用下， 以 甲醇 、 水 为溶剂， 反应 12.0h， 以71 mg的产率得到2'-(3-Carbamoyl-phenylcarbamoyl)-4-isobutylcarbamoyl-4'-methyl-biphenyl-2-carboxylic 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：

  {2-formyl-4-[(isobutylamino)carbonyl]penyl}boronic acid 在 palladium on activated charcoal 、 四(三苯基膦)钯 sodium chlorite 、 potassium phosphate 、 sodium dihydrogenphosphate 、 2-甲基-2-丁烯 、 氢气 、 potassium carbonate 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 甲醇 、 水 、 N,N-二甲基甲酰胺 、 乙腈 、 叔丁醇 为溶剂， 反应 74.0h， 生成 2'-(3-Carbamoyl-phenylcarbamoyl)-4-isobutylcarbamoyl-4'-methyl-biphenyl-2-carboxylic acid methyl ester
  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