N-[(2R)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]-2-(9-methyl-2,10-dioxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)acetamide | 1087234-21-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑烷类
• 英文名称: N-[(2R)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]-2-(9-methyl-2,10-dioxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)acetamide
• CAS: 1087234-21-6
• 化学式: C₂₄H₂₂N₆O₅
• 分子量: 474.476
• InChiKey: LMYIFGVLYHCGLP-XMMPIXPASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  35
• 可旋转键数：
  3
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  122
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  (R)-5'-amino-3-methyl-spiro[imidazolidine-4,2'-indane]-2,5-dione 、 2-(9-Methyl-2,10-dioxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)acetic 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 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 N-[(2R)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]-2-(9-methyl-2,10-dioxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)acetamide
  参考文献：
  名称：

  Potent benzimidazolone-based CGRP receptor antagonists

  摘要：

  The previously disclosed spirohydantoin-based CGRP receptor antagonists were optimized for potency through modi. cation of the benzimidazolone substituents. Compounds were identified which had minimal shift in the cAMP functional assay containing 50% human serum. Blockade of CGRP-mediated vasodilation was observed with these compounds in a rhesus pharmacodynamic assay and the in vivo potency correlated with the in vitro activity in the serum-shifted functional assay. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.10.019

文献信息

• Potent benzimidazolone-based CGRP receptor antagonists
  作者：Cory R. Theberge、Rodney A. Bednar、Ian M. Bell、Halea A. Corcoran、John F. Fay、James C. Hershey、Victor K. Johnston、Stefanie A. Kane、Scott Mosser、Christopher A. Salvatore、Theresa M. Williams、C. Blair Zartman、Xu-Fang Zhang、Samuel L. Graham、Joseph P. Vacca

  DOI：10.1016/j.bmcl.2008.10.019

  日期：2008.12

  The previously disclosed spirohydantoin-based CGRP receptor antagonists were optimized for potency through modi. cation of the benzimidazolone substituents. Compounds were identified which had minimal shift in the cAMP functional assay containing 50% human serum. Blockade of CGRP-mediated vasodilation was observed with these compounds in a rhesus pharmacodynamic assay and the in vivo potency correlated with the in vitro activity in the serum-shifted functional assay. (C) 2008 Elsevier Ltd. All rights reserved.