1-[[4-(3,4-Dichlorophenyl)phenyl]methyl]indole-2,3-dione | 1224952-67-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-[[4-(3,4-Dichlorophenyl)phenyl]methyl]indole-2,3-dione
• CAS: 1224952-67-3
• 化学式: C₂₁H₁₃Cl₂NO₂
• 分子量: 382.246
• InChiKey: WCGNVVSFKIDXEZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  26
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  37.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  3,4-二氯苯硼酸 、 1-(4-bromobenzyl)indoline-2,3-dione 在 Pd[(tert-butyl)3P]4 、 caesium carbonate 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 0.33h， 生成 1-[[4-(3,4-Dichlorophenyl)phenyl]methyl]indole-2,3-dione
  参考文献：
  名称：

  Chemical lead optimization of a pan Gq mAChR M1, M3, M5 positive allosteric modulator (PAM) lead. Part II: Development of a potent and highly selective M1 PAM

  摘要：

  This Letter describes a chemical lead optimization campaign directed at VU0119498, a pan G(q) mAChR M-1, M-3, M-5 positive allosteric modulator (PAM) with the goal of developing a selective M-1 PAM. An iterative library synthesis approach delivered a potent (M-1 EC50 = 830 nM) and highly selective M-1 PAM (>30 mu M vs M-2-M-5). (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.109

文献信息

• Chemical lead optimization of a pan Gq mAChR M1, M3, M5 positive allosteric modulator (PAM) lead. Part II: Development of a potent and highly selective M1 PAM
  作者：Thomas M. Bridges、J. Phillip Kennedy、Meredith J. Noetzel、Micah L. Breininger、Patrick R. Gentry、P.J. Conn、Craig W. Lindsley

  DOI：10.1016/j.bmcl.2010.01.109

  日期：2010.3

  This Letter describes a chemical lead optimization campaign directed at VU0119498, a pan G(q) mAChR M-1, M-3, M-5 positive allosteric modulator (PAM) with the goal of developing a selective M-1 PAM. An iterative library synthesis approach delivered a potent (M-1 EC50 = 830 nM) and highly selective M-1 PAM (>30 mu M vs M-2-M-5). (C) 2010 Elsevier Ltd. All rights reserved.