(Z)-2-[(2-Chloro-pyridine-3-carbonyl)-amino]-3-{4-[(3,5-dichloro-pyridine-4-carbonyl)-amino]-phenyl}-acrylic acid methyl ester | 254760-36-6

• 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-[(2-Chloro-pyridine-3-carbonyl)-amino]-3-{4-[(3,5-dichloro-pyridine-4-carbonyl)-amino]-phenyl}-acrylic acid methyl ester
• CAS: 254760-36-6
• 化学式: C₂₂H₁₅Cl₃N₄O₄
• 分子量: 505.744
• InChiKey: OJRQORSZFLXVKP-MFOYZWKCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.63
• 重原子数：
  33.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  110.28
• 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-[(2-Chloro-pyridine-3-carbonyl)-amino]-3-{4-[(3,5-dichloro-pyridine-4-carbonyl)-amino]-phenyl}-acrylic acid methyl ester 在 lithium hydroxide 作用下， 以 四氢呋喃 为溶剂， 生成 (Z)-2-[(2-Chloro-pyridine-3-carbonyl)-amino]-3-{4-[(3,5-dichloro-pyridine-4-carbonyl)-amino]-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：

  N-(2-chloronicotinoyl)-α-phosphonoglycine trimethyl ester 、 3,5-dichloro-N-(4-formyl-phenyl)-isonicotinamide 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-[(2-Chloro-pyridine-3-carbonyl)-amino]-3-{4-[(3,5-dichloro-pyridine-4-carbonyl)-amino]-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