(R)-3-((((2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)amino)carbonyl)amino)benzoic acid | 136051-07-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: (R)-3-((((2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)amino)carbonyl)amino)benzoic acid
• 英文别名: 3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
• CAS: 136051-07-5
• 化学式: C₂₄H₂₀N₄O₄
• 分子量: 428.447
• InChiKey: BQXGDXMVEHGGNW-NRFANRHFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  32
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  111
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  N-3-[3-(1-哌啶甲基)-苯氧基]丙胺 、 (R)-3-((((2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)amino)carbonyl)amino)benzoic acid 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 生成 3-[3-((R)-1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-ureido]-N-[3-(3-piperidin-1-ylmethyl-phenoxy)-propyl]-benzamide
  参考文献：
  名称：

  Design, synthesis, and pharmacological evaluation of dual histamine H2 and gastrin receptor antagonists

  摘要：

  The joint type of hybrid molecules composed of two pharmacophore moieties taken from histamine H-2 and gastrin receptor antagonists have been designed and synthesized to exhibit dual histamine H-2 and gastrin receptor antagonistic activities. Here we report the importance of spacers as well as binding sites of both pharmacophores for the dual activity. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/s0960-894x(96)00248-x
• 作为产物：
  描述：

  (3R)-3-amino-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one 、 alkaline earth salt of/the/ methylsulfuric acid 在 sodium hydroxide 、 三乙胺 作用下， 生成 (R)-3-((((2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)amino)carbonyl)amino)benzoic acid
  参考文献：
  名称：

  Design, synthesis, and pharmacological evaluation of dual histamine H2 and gastrin receptor antagonists

  摘要：

  The joint type of hybrid molecules composed of two pharmacophore moieties taken from histamine H-2 and gastrin receptor antagonists have been designed and synthesized to exhibit dual histamine H-2 and gastrin receptor antagonistic activities. Here we report the importance of spacers as well as binding sites of both pharmacophores for the dual activity. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/s0960-894x(96)00248-x

文献信息

• New benzodiazepine analogs
  申请人：MERCK & CO. INC.

  公开号：EP0523845A2

  公开（公告）日：1993-01-20

  Pharmaceutical compositions containing benzodiazepine analogs of the formula : are disclosed which are antagonists of gastrin and cholecystokinin (CCK) with enhanced aqueous solubility and have properties useful in the treatment of oncologic disorders, controlling pupil constriction in the eye, or treating a withdrawal response produced by treatment or abuse of drugs or alcohol.

  包含苯二氮䓬类似物的制药组合物的公开，这些类似物是胃泌素和胆囊收缩素（CCK）的拮抗剂，具有增强的水溶性，并具有在治疗肿瘤性疾病、控制眼睛瞳孔收缩或治疗由药物或酒精滥用引起的戒断反应中有用的特性。
• Benzodiazepine analogs
  申请人：Merck & Co., Inc.

  公开号：US05324726A1

  公开（公告）日：1994-06-28

  Benzodiazepine analogs of the formula: ##STR1## wherein: R.sup.3 is ##STR2## --NH(CH.sub.2).sub.2 --.sub.3 NHCOR.sup.7, ##STR3## or --X.sup.11 NR.sup.18 SO.sub.2 (CH.sub.2).sub.q R.sup.7 ; R.sup.7 is O,S,HH, or NR.sup.15 with the proviso that X.sup.7 can be NR.sup.15 only when R.sup.1 is not H. are disclosed which are antagonists of gastrin and cholecystokinin (CCK) with enhanced aqueous solubility and have properties useful in the treatment of disorders of gastric secretion, appetite regulation, gastrointestinal motility, pancreatic secretion, and dopaminergic function, as well as in treatment producing potentiation of morphine and other opiate analgesics.

  公开了一种Benzodiazepine的类似物，其化学式为：##STR1## 其中：R.sup.3是##STR2## --NH(CH.sub.2).sub.2 --.sub.3 NHCOR.sup.7, ##STR3## 或--X.sup.11 NR.sup.18 SO.sub.2 (CH.sub.2).sub.q R.sup.7；R.sup.7是O、S、HH或NR.sup.15，但X.sup.7只有在R.sup.1不是H时才能是NR.sup.15。这些类似物是胃泌素和胆囊收缩素（CCK）的拮抗剂，具有增强的水溶性和有用于治疗胃分泌、食欲调节、胃肠动力、胰腺分泌和多巴胺功能障碍的特性，以及用于产生吗啡和其他鸦片类镇痛药的增强作用的治疗。
• Benzodiazepine analogs for treating panic syndrome and for directly inducing analgesia
  申请人：MERCK & CO. INC.

  公开号：EP0434364A2

  公开（公告）日：1991-06-26

  Benzodiazepine analogs of the formula: are disclosed which are antagonists of gastrin and cholecystokinin (CCK) and have properties useful for treating panic syndrome and for directly inducing analgesia.

  式中的苯二氮卓类似物： 公开了胃泌素和胆囊收缩素（CCK）的拮抗剂，具有治疗惊恐综合征和直接诱导镇痛的特性。
• Bock; DiPardo; Mellin, Journal of Medicinal Chemistry, 1994, vol. 37, # 6, p. 722 - 724
  作者：Bock、DiPardo、Mellin、Newton、Veber、Freedman、Smith、Patel、Kemp、Marshall、Fletcher、Chapman、Anderson、Freidinger

  DOI：——

  日期：——
• US5324726A
  申请人：——

  公开号：US5324726A

  公开（公告）日：1994-06-28