S 0509

• 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
• 英文名称: S 0509
• 英文别名: 3-[[2-(2-benzoyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]benzoic acid
• 化学式: C₂₉H₂₉N₃O₇
• 分子量: 531.565
• InChiKey: LROWLFSPDIVWSD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  39
• 可旋转键数：
  11
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  142
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2-(N-(tert-butoxycarbonylmethyl)-N-{N'-[m-(2-propenyloxycarbonyl)phenyl]ureidomethylcarbonyl}amino)benzophenone 在 四氢吡咯 、 四(三苯基膦)钯 、 三苯基膦 作用下， 以 二氯甲烷 为溶剂， 反应 0.25h， 以34%的产率得到S 0509
  参考文献：
  名称：

  Synthesis and pharmacological properties of ureidomethylcarbamoylphenylketone derivatives. A new potent and subtype-selective nonpeptide CCK-B/gastrin receptor antagonist, S-0509

  摘要：

  A novel series of CCK-B/gastrin receptor antagonists-ureidomethylcarbamoylphenylketone derivatives were designed, synthesized, and evaluated for activity. Structure-activity relationship studies revealed the importance of a carboxylic acid at substituent R-2 and a tert-butoxycarbonyl group at R-1 in structure A. Compound 7a (S-0509) showed remarkable affinity for the CCK-B/gastrin receptor and a subtype selectivity profile in vitro. Administration (id) of 7a led to excellent inhibition of gastric acid secretion induced by pentagastrin in anesthetized rats with an ED50 value of 0.014 mg/kg. Furthermore, 7a proved to have poor blood-brain permeability by its small effect on enhancement of morphine analgesia. Thus, S-0509 has an increase in selectivity for the peripheral effects of gastrin antagonism from the central effects of CCK-B antagonism. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0968-0896(97)00104-1

文献信息

• Process for producing carbamoylmethylurea derivatives
  申请人：Shionogi & Co., Ltd.

  公开号：US06015921A1

  公开（公告）日：2000-01-18

  A method for preparing carbamoylmethylurea derivatives of the formula (I): ##STR1## characterized by reacting a compound of the formula (II): ##STR2## with a compound of the formula (III): ##STR3##

  一种制备式(I)的碳酰甲基脲衍生物的方法，其特征在于将式(II)的化合物与式(III)的化合物反应。其中，式(I)为：##STR1## 式(II)为：##STR2## 式(III)为：##STR3##
• Bioorg. Med. Chem. 1997, 5, 1695-1714
  作者：

  DOI：——

  日期：——