(Z)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amino]-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-acrylic acid methyl ester | 244086-35-9

• 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: (Z)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amino]-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-acrylic acid methyl ester
• CAS: 244086-35-9
• 化学式: C₂₃H₂₁Cl₂N₃O₅S
• 分子量: 522.409
• InChiKey: MCPOFNWBGHZSLT-XLYVWGIVSA-N

物化性质

• 沸点：
  735.7±60.0 °C(predicted)
• 密度：
  1.457±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  34.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  104.81
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  (Z)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amino]-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-acrylic acid methyl ester 在 lithium hydroxide 作用下， 以 四氢呋喃 为溶剂， 生成 (Z)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amino]-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-acrylic acid
  参考文献：
  名称：

  Dehydrophenylalanine derivatives as VLA-4 integrin antagonists

  摘要：

  We describe a series of dehydrophenylalanine derivatives where the Z isomers are potent VLA-4 antagonists but are subject to rapid biliary clearance and the E isomers have poor activity but have a slower rate of clearance. These configurationally constrained molecules have led to the design of a novel class of benzodiazepine VLA-4 antagonists. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00019-2
• 作为产物：
  描述：

  2,6-dichloro-N-(4-formylphenyl)benzamide 、 methyl 2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-2-[dimethoxy(oxido)phosphaniumyl]acetate 在 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 二氯甲烷 为溶剂， 生成 (Z)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amino]-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-acrylic acid methyl ester
  参考文献：
  名称：

  Dehydrophenylalanine derivatives as VLA-4 integrin antagonists

  摘要：

  We describe a series of dehydrophenylalanine derivatives where the Z isomers are potent VLA-4 antagonists but are subject to rapid biliary clearance and the E isomers have poor activity but have a slower rate of clearance. These configurationally constrained molecules have led to the design of a novel class of benzodiazepine VLA-4 antagonists. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00019-2