2-(2-methylphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide | 328938-69-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 2-(2-methylphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide
• CAS: 328938-69-8
• 化学式: C₁₄H₁₅N₃O₂
• 分子量: 257.292
• InChiKey: PIZYMGWTZKACDU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  19
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  66.5
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  2-吡咯甲醛 、 2-(2-甲基苯氧基)乙酰肼 在 magnesium sulfate 作用下， 以 乙醇 为溶剂， 生成 2-(2-methylphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide
  参考文献：
  名称：

  Identification of a selective small molecule inhibitor of breast cancer stem cells

  摘要：

  A high-throughput screen (HTS) with the National Institute of Health-Molecular Libraries Small Molecule Repository (NIH-MLSMR) compound collection identified a class of acyl hydrazones to be selectively lethal to breast cancer stem cell (CSC) enriched populations. Medicinal chemistry efforts were undertaken to optimize potency and selectivity of this class of compounds. The optimized compound was declared as a probe (ML239) with the NIH Molecular Libraries Program and displayed greater than 20-fold selective inhibition of the breast CSC-like cell line (HMLE_sh_Ecad) over the isogenic control line (HMLE_sh_GFP). (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.01.035

文献信息

• Identification of a selective small molecule inhibitor of breast cancer stem cells
  作者：Andrew R. Germain、Leigh C. Carmody、Barbara Morgan、Cristina Fernandez、Erin Forbeck、Timothy A. Lewis、Partha P. Nag、Amal Ting、Lynn VerPlank、Yuxiong Feng、Jose R. Perez、Sivaraman Dandapani、Michelle Palmer、Eric S. Lander、Piyush B. Gupta、Stuart L. Schreiber、Benito Munoz

  DOI：10.1016/j.bmcl.2012.01.035

  日期：2012.5

  A high-throughput screen (HTS) with the National Institute of Health-Molecular Libraries Small Molecule Repository (NIH-MLSMR) compound collection identified a class of acyl hydrazones to be selectively lethal to breast cancer stem cell (CSC) enriched populations. Medicinal chemistry efforts were undertaken to optimize potency and selectivity of this class of compounds. The optimized compound was declared as a probe (ML239) with the NIH Molecular Libraries Program and displayed greater than 20-fold selective inhibition of the breast CSC-like cell line (HMLE_sh_Ecad) over the isogenic control line (HMLE_sh_GFP). (C) 2012 Elsevier Ltd. All rights reserved.