4'-[(isobutylamino)carbonyl]-2'-(methoxycarbonyl)biphenyl-2-carboxylic acid | 420800-20-0

• 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'-[(isobutylamino)carbonyl]-2'-(methoxycarbonyl)biphenyl-2-carboxylic acid
• 英文别名: 2-[2-Methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]benzoic acid
• CAS: 420800-20-0
• 化学式: C₂₀H₂₁NO₅
• 分子量: 355.39
• InChiKey: PQVIZXUXBNNELW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  26
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  92.7
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4'-[(isobutylamino)carbonyl]-2'-(methoxycarbonyl)biphenyl-2-carboxylic acid 在 sodium hydroxide 、 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 为溶剂， 反应 14.0h， 生成
  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：

  5-甲酰基水杨酸甲酯 在 四(三苯基膦)钯 吡啶 、 sodium chlorite 、 potassium phosphate 、 sodium dihydrogenphosphate 、 2-甲基-2-丁烯 、 草酰氯 、 三乙胺 作用下， 以 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 、 乙腈 、 叔丁醇 为溶剂， 反应 17.5h， 生成 4'-[(isobutylamino)carbonyl]-2'-(methoxycarbonyl)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

文献信息

• Potent and selective TF/FVIIa inhibitors containing a neutral P1 ligand
  作者：Masanori Miura、Norio Seki、Takanori Koike、Tsukasa Ishihara、Tatsuya Niimi、Fukushi Hirayama、Takeshi Shigenaga、Yumiko Sakai-Moritani、Tomihisa Kawasaki、Shuichi Sakamoto、Minoru Okada、Mitsuaki Ohta、Shin-ichi Tsukamoto

  DOI：10.1016/j.bmc.2006.08.010

  日期：2006.12

  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.