1-(3-ethyl-5-(1-methyl-1H-tetrazol-5-yl)phenyl)-3-((2R,3S)-4-((3-(4-fluorophenyl)propyl)(methyl)amino)-3-hydroxybutan-2-yl)urea | 1013328-22-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(3-ethyl-5-(1-methyl-1H-tetrazol-5-yl)phenyl)-3-((2R,3S)-4-((3-(4-fluorophenyl)propyl)(methyl)amino)-3-hydroxybutan-2-yl)urea
• 英文别名: 1-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]-3-[(2R,3S)-4-[3-(4-fluorophenyl)propyl-methylamino]-3-hydroxybutan-2-yl]urea
• CAS: 1013328-22-7
• 化学式: C₂₅H₃₄FN₇O₂
• 分子量: 483.589
• InChiKey: HNZBBDVTXTVMDD-HXOBKFHXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  35
• 可旋转键数：
  11
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  108
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  (2S,3R)-3-amino-1-[[3-(4-fluorophenyl)propyl](methyl)amino]butan-2-ol 、 以 乙腈 为溶剂， 生成 1-(3-ethyl-5-(1-methyl-1H-tetrazol-5-yl)phenyl)-3-((2R,3S)-4-((3-(4-fluorophenyl)propyl)(methyl)amino)-3-hydroxybutan-2-yl)urea
  参考文献：
  名称：

  从刚性环状模板到构象稳定的非环状支架。第二部分：一系列有效的CCR3拮抗剂中的（3S）-3-苄基哌啶的无环取代物。

  摘要：

  CCR3拮抗剂临床候选药物1（BMS-639623）中3-苄基哌啶的构象分析预测，苄基哌啶可能会被无环，构象稳定的抗1,2-二取代苯乙胺和苯丙胺取代。从头算，对映选择性合成，以及在CCR3结合和抗-1-甲基-2-羟基苯乙基和苯丙胺的CCR3拮抗剂的趋化性分析中进行评估，都支持这种构象相关性。

  DOI：

  10.1016/j.bmcl.2007.11.087

文献信息

• Inhibition of chemokine CCL7 or receptor CCR3 of same for the treatment and diagnosis of prostate cancer
  申请人：Universite Paul Sabatier (Toulouse III)

  公开号：US10401365B2

  公开（公告）日：2019-09-03

  The invention concerns an inhibitor of the expression of chemokine CCL7 or an inhibitor of the expression of the receptor CCR3 or an inhibitor of CCL7/CCR3 interaction for the use of same to prevent or treat the extension of prostate cancer outside the prostatic capsule in a subject. The invention also concerns a method for determining the degree of aggressiveness of a prostate cancer tumor in a subject suffering from prostate cancer, comprising a step of determining the concentration or level of expression of the receptor CCR3 in a sample of prostate tumor cells obtained from said subject.

  本发明涉及一种趋化因子CCL7表达抑制剂或受体CCR3表达抑制剂或CCL7/CCR3相互作用抑制剂，用于预防或治疗受试者的前列腺癌向前列腺囊外延伸。本发明还涉及一种确定前列腺癌患者前列腺癌肿瘤侵袭程度的方法，该方法包括一个步骤，即确定从所述患者处获得的前列腺肿瘤细胞样本中受体CCR3的浓度或表达水平。
• Inhibition of Chemokine CCL7 or Receptor CCR3 of Same for the Treatment and Diagnosis of Prostate Cancer
  申请人：Universite Paul Sabatier (Toulouse III)

  公开号：US20170131282A1

  公开（公告）日：2017-05-11

  The invention concerns an inhibitor of the expression of chemokine CCL7 or an inhibitor of the expression of the receptor CCR3 or an inhibitor of CCL7/CCR3 interaction for the use of same to prevent or treat the extension of prostate cancer outside the prostatic capsule in a subject. The invention also concerns a method for determining the degree of aggressiveness of a prostate cancer tumour in a subject suffering from prostate cancer, comprising a step of determining the concentration or level of expression of the receptor CCR3 in a sample of prostate tumour cells obtained from said subject.