2-hydroxy-5-nitro-N'-(2-oxoindol-3-yl)benzohydrazide | 126393-54-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 2-hydroxy-5-nitro-N'-(2-oxoindol-3-yl)benzohydrazide
• CAS: 126393-54-2
• 化学式: C₁₅H₁₀N₄O₅
• 分子量: 326.268
• InChiKey: IIJRSXUKIKTOSW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.39
• 重原子数：
  24.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  133.93
• 氢给体数：
  3.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  5-Nitro-salicylsaeure-hydrazid 、 靛红 在 溶剂黄146 作用下， 生成 2-hydroxy-5-nitro-N'-(2-oxoindol-3-yl)benzohydrazide
  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

• VARMA, RAJENDRA S.;PRAKASH, RAM;ABID, ALI KHAN M. M., INDIAN DRUGS, 27,(1989) N, C. 101-105
  作者：VARMA, RAJENDRA S.、PRAKASH, RAM、ABID, ALI KHAN M. M.

  DOI：——

  日期：——
• 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.