| 888322-13-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• CAS: 888322-13-2
• 化学式: C₂₈H₄₅N₃O₈S
• 分子量: 583.747
• InChiKey: ZRGBQIPGSUUHRX-IBGZPJMESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.23
• 重原子数：
  40.0
• 可旋转键数：
  7.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  133.36
• 氢给体数：
  1.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 反应 12.0h， 以100%的产率得到(R)-2-amino-3-[(2-aminopyridin-4-yl)methylsulfanyl]propionic acid dihydrochloride
  参考文献：
  名称：

  Design, synthesis, and evaluation of new type of l-amino acids containing pyridine moiety as nitric oxide synthase inhibitor

  摘要：

  New amino acids 7-12 were designed and synthesized as candidate inhibitors of human nitric oxide synthase (NOS). The 2-aminopyridine-containing L-amino acids 8 had potent inhibitory activity toward all of the human NOS isozymes. However, the regioisomers 9 and 10, and 2-methylpyridine-containing compound 11 had much lower inhibitory activity. Human NOS isozymes were also inhibited by 7, which lacks an amino group on the pyridine moiety. A computational docking study was carried out to investigate the mechanism of the inhibitory effect. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.01.020
• 作为产物：
  描述：

  2-氨基-4-甲基吡啶 在 4-二甲氨基吡啶 、 N-溴代丁二酰亚胺(NBS) 、 N,N-二异丙基乙胺 、 过氧化苯甲酰 作用下， 以 四氯化碳 、 二氯甲烷 为溶剂， 反应 16.0h， 生成
  参考文献：
  名称：

  Design, synthesis, and evaluation of new type of l-amino acids containing pyridine moiety as nitric oxide synthase inhibitor

  摘要：

  New amino acids 7-12 were designed and synthesized as candidate inhibitors of human nitric oxide synthase (NOS). The 2-aminopyridine-containing L-amino acids 8 had potent inhibitory activity toward all of the human NOS isozymes. However, the regioisomers 9 and 10, and 2-methylpyridine-containing compound 11 had much lower inhibitory activity. Human NOS isozymes were also inhibited by 7, which lacks an amino group on the pyridine moiety. A computational docking study was carried out to investigate the mechanism of the inhibitory effect. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.01.020