2-hydroxy-N-[(1-methyl-2-oxoindol-3-ylidene)amino]-5-nitrobenzamide | 126393-58-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 2-hydroxy-N-[(1-methyl-2-oxoindol-3-ylidene)amino]-5-nitrobenzamide
• CAS: 126393-58-6
• 化学式: C₁₆H₁₂N₄O₅
• mdl: MFCD00784860
• 分子量: 340.295
• InChiKey: HGHBYOQTDOVQEA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.41
• 重原子数：
  25.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  125.14
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  1-甲基靛红 、 5-Nitro-salicylsaeure-hydrazid 在 溶剂黄146 作用下， 生成 2-hydroxy-N-[(1-methyl-2-oxoindol-3-ylidene)amino]-5-nitrobenzamide
  参考文献：
  名称：

  Discovery of novel non-peptide inhibitors of BACE-1 using virtual high-throughput screening

  摘要：

  A novel series of isatin-based inhibitors of beta-secretase (BACE-1) have been identified using a virtual high-throughput screening approach. Structure-activity relationship studies revealed structural features important for inhibition. Docking studies suggest these inhibitors may bind within the BACE-1 active site through H-bonding interactions involving the catalytic aspartate residues. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.09.103

文献信息

• Discovery of novel non-peptide inhibitors of BACE-1 using virtual high-throughput screening
  作者：N. Yi Mok、James Chadwick、Katherine A.B. Kellett、Nigel M. Hooper、A. Peter Johnson、Colin W.G. Fishwick

  DOI：10.1016/j.bmcl.2009.09.103

  日期：2009.12

  A novel series of isatin-based inhibitors of beta-secretase (BACE-1) have been identified using a virtual high-throughput screening approach. Structure-activity relationship studies revealed structural features important for inhibition. Docking studies suggest these inhibitors may bind within the BACE-1 active site through H-bonding interactions involving the catalytic aspartate residues. (C) 2009 Elsevier Ltd. All rights reserved.