| 719288-44-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• CAS: 719288-44-5
• 化学式: C₄₄H₄₉ClN₄O₈S
• 分子量: 829.414
• InChiKey: ZCPSITUMVLLPSY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.92
• 重原子数：
  58.0
• 可旋转键数：
  11.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.34
• 拓扑面积：
  129.5
• 氢给体数：
  0.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  在 lithium aluminium tetrahydride 、 三氯化硼 作用下， 以 乙醚 、 二氯甲烷 为溶剂， 反应 2.0h， 生成 4-chloro-6-(5-hydroxymethyl-4-piperazine-1-yl-1H-pyrazol-3-yl)-benzene-1,3-diol
  参考文献：
  名称：

  4-Amino derivatives of the Hsp90 inhibitor CCT018159

  摘要：

  Novel piperazinyl, morpholino and piperidyl derivatives of the pyrazole-based Hsp90 inhibitor CCT018159 are described. Structure-activity relationships have been elucidated by X-ray co-crystal analysis of the new Compounds bound to the N-terminal domain of human Hsp90. Key features of the binding mode are essentially identical to the recently reported potent analogue VER-49009. The most potent of the new compounds has a methylsulfonylbenzyl substituent appended to the piperazine nitrogen, possesses an IC50 of less than 600 nM binding against the enzyme and demonstrates low micromolar inhibition of tumour cell proliferation. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.01.099
• 作为产物：
  描述：

  1-(5-氯-2,4-二羟基苯基)乙酮 在 吡啶 、 正丁基锂 、 phenyltrimethylammonium tribromide 、 potassium carbonate 、 caesium carbonate 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 17.25h， 生成
  参考文献：
  名称：

  4-Amino derivatives of the Hsp90 inhibitor CCT018159

  摘要：

  Novel piperazinyl, morpholino and piperidyl derivatives of the pyrazole-based Hsp90 inhibitor CCT018159 are described. Structure-activity relationships have been elucidated by X-ray co-crystal analysis of the new Compounds bound to the N-terminal domain of human Hsp90. Key features of the binding mode are essentially identical to the recently reported potent analogue VER-49009. The most potent of the new compounds has a methylsulfonylbenzyl substituent appended to the piperazine nitrogen, possesses an IC50 of less than 600 nM binding against the enzyme and demonstrates low micromolar inhibition of tumour cell proliferation. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.01.099