Ethyl-(S)-3-phenyl-4-[4-[3-(1-oxopyridin-2-yl)amino-1-propyloxy]phenyl]butanoate | 243642-04-8

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: Ethyl-(S)-3-phenyl-4-[4-[3-(1-oxopyridin-2-yl)amino-1-propyloxy]phenyl]butanoate
• CAS: 243642-04-8
• 化学式: C₂₆H₃₀N₂O₄
• 分子量: 434.535
• InChiKey: XQSPAYYOZWEQAW-QHCPKHFHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.48
• 重原子数：
  32.0
• 可旋转键数：
  12.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  74.5
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  Ethyl-(S)-3-phenyl-4-[4-[3-(1-oxopyridin-2-yl)amino-1-propyloxy]phenyl]butanoate 在 lithium hydroxide 、 palladium on activated charcoal 、 环己烯 作用下， 以 四氢呋喃 、 异丙醇 为溶剂， 生成 (S)-3-phenyl-4-[4-[3-(pyridin-2-yl)amino-1-propyloxy]phenyl]butanoic acid
  参考文献：
  名称：

  Phenylbutyrates as potent, orally bioavailable vitronectin receptor (integrin αvβ3) antagonists

  摘要：

  In our continuing efforts to identify small molecule vitronectin receptor antagonists, we have discovered a series of phenylbutyrate derivatives, exemplified by 16, which have good potency and excellent oral bioavailability (approximately 100% in rats). This new series is derived conceptually from opening of the seven-membered ring of SB-265123. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00102-1
• 作为产物：
  描述：

  ethyl (S)-(-)-4-(4-hydroxyphenyl)-3-phenylbutanoate 在 sodium hydride 、 三氟乙酸 作用下， 以 二氯甲烷 、 二甲基亚砜 为溶剂， 生成 Ethyl-(S)-3-phenyl-4-[4-[3-(1-oxopyridin-2-yl)amino-1-propyloxy]phenyl]butanoate
  参考文献：
  名称：

  Phenylbutyrates as potent, orally bioavailable vitronectin receptor (integrin αvβ3) antagonists

  摘要：

  In our continuing efforts to identify small molecule vitronectin receptor antagonists, we have discovered a series of phenylbutyrate derivatives, exemplified by 16, which have good potency and excellent oral bioavailability (approximately 100% in rats). This new series is derived conceptually from opening of the seven-membered ring of SB-265123. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00102-1

文献信息

• Vitronectin Receptor Antagonists
  申请人：SmithKline Beecham Corporation

  公开号：US20020147334A1

  公开（公告）日：2002-10-10

  Compounds of the formula (1) are disclosed which are vitronectin receptor antagonists and are useful in the treatment of osteoporosis: 1

  公式（1）的化合物被披露为抗血浆粘附素受体的拮抗剂，并且在骨质疏松症的治疗中有用：1