13-(4-Chlorophenyl)sulfonyl-5-methylsulfanyl-4,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene | 1227476-12-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶并嘧啶类
• 英文名称: 13-(4-Chlorophenyl)sulfonyl-5-methylsulfanyl-4,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene
• CAS: 1227476-12-1
• 化学式: C₁₇H₁₈ClN₃O₂S₂
• 分子量: 395.934
• InChiKey: NLCZFYAYHIEFIM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  96.8
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  13-(4-Chlorophenyl)sulfonyl-5-methylsulfanyl-4,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene 在 Raney Ni 作用下， 以 乙醇 为溶剂， 生成 13-(4-chlorobenzenesulfonyl)-4,6,13-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
  参考文献：
  名称：

  Discovery of sulfonamide–pyrazole γ-secretase inhibitors

  摘要：

  Utilizing a pharmacophore hypothesis, previously described gamma-secretase inhibiting HTS hits were evolved into novel tricyclic sulfonamide-pyrazoles, with high in vitro potency, good brain penetration, low metabolic stability, and high clearance. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.02.050
• 作为产物：
  描述：

  2-(Chloromethylidene)-9-(4-chlorophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-one 、 2-甲基-2-疏基硫酸脲 以 乙醇 为溶剂， 生成 13-(4-Chlorophenyl)sulfonyl-5-methylsulfanyl-4,6,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene
  参考文献：
  名称：

  Discovery of sulfonamide–pyrazole γ-secretase inhibitors

  摘要：

  Utilizing a pharmacophore hypothesis, previously described gamma-secretase inhibiting HTS hits were evolved into novel tricyclic sulfonamide-pyrazoles, with high in vitro potency, good brain penetration, low metabolic stability, and high clearance. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.02.050

文献信息

• Discovery of sulfonamide–pyrazole γ-secretase inhibitors
  作者：Matthew N. Mattson、Martin L. Neitzel、David A. Quincy、Christopher M. Semko、Albert W. Garofalo、Pamela S. Keim、Andrei W. Konradi、Michael A. Pleiss、Hing L. Sham、Elizabeth F. Brigham、Erich G. Goldbach、Hongbin Zhang、John-Michael Sauer、Guriqbal S. Basi

  DOI：10.1016/j.bmcl.2010.02.050

  日期：2010.4

  Utilizing a pharmacophore hypothesis, previously described gamma-secretase inhibiting HTS hits were evolved into novel tricyclic sulfonamide-pyrazoles, with high in vitro potency, good brain penetration, low metabolic stability, and high clearance. (C) 2010 Elsevier Ltd. All rights reserved.