| 693226-09-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磺酸及其衍生物
• CAS: 693226-09-4
• 化学式: C₁₀H₁₅N₃O₄S₂
• 分子量: 305.379
• InChiKey: MMZHCWDPQHGEHM-MRVPVSSYSA-N

物化性质

• 沸点：
  536.1±60.0 °C(Predicted)
• 密度：
  1.56±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.35
• 重原子数：
  19.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  92.5
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  在 N-甲基吗啉 、 potassium carbonate 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 生成 (S)-3-(4-Dimethylcarbamoyloxy-phenyl)-2-{[(R)-5,5-dimethyl-3-(1-methyl-1H-pyrazole-4-sulfonyl)-thiazolidine-4-carbonyl]-amino}-propionic acid 2-phenoxy-ethyl ester
  参考文献：
  名称：

  Synthesis, characterization and evaluation of pro-drugs of VLA-4 antagonists

  摘要：

  A pro-drug strategy to identify orally efficacious VLA-4 antagonists is described. Potential pro-drugs were evaluated for their physical chemical characteristics and in vitro properties, including solubility, stability, permeability and plasma stability. Based on this characterization, promising compounds were identified for in vivo pharmacokinetic evaluation. These studies resulted in the identification of a pro-drug that exhibited desirable blood levels in PK studies in several different species. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.01.062
• 作为产物：
  描述：

  L-5,5-二甲基噻唑烷-4-羧酸 、 1-甲基-1H-吡唑-4-磺酰氯 在 potassium carbonate 作用下， 生成
  参考文献：
  名称：

  Synthesis, characterization and evaluation of pro-drugs of VLA-4 antagonists

  摘要：

  A pro-drug strategy to identify orally efficacious VLA-4 antagonists is described. Potential pro-drugs were evaluated for their physical chemical characteristics and in vitro properties, including solubility, stability, permeability and plasma stability. Based on this characterization, promising compounds were identified for in vivo pharmacokinetic evaluation. These studies resulted in the identification of a pro-drug that exhibited desirable blood levels in PK studies in several different species. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.01.062