N-{(1R,2S)-3-[[3-(4-fluorophenyl)propyl](2,2,2-trifluoroethyl)amino]-2-hydroxy-1-methylpropyl}-N'-[3-(1-methyl-1H-tetrazol-5-yl)phenyl]urea | 852661-56-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N-{(1R,2S)-3-[[3-(4-fluorophenyl)propyl](2,2,2-trifluoroethyl)amino]-2-hydroxy-1-methylpropyl}-N'-[3-(1-methyl-1H-tetrazol-5-yl)phenyl]urea
• 英文别名: 1-((2R,3S)-4-((3-(4-fluorophenyl)propyl)(2,2,2-trifluoroethyl)amino)-3-hydroxybutan-2-yl)-3-(3-(1-methyl-1H-tetrazol-5-yl)phenyl)urea；1-[(2R,3S)-4-[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethyl)amino]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
• CAS: 852661-56-4
• 化学式: C₂₄H₂₉F₄N₇O₂
• 分子量: 523.534
• InChiKey: UDHGEHYYTGTWBP-IERDGZPVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  37
• 可旋转键数：
  11
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  108
• 氢给体数：
  3
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  3-(4-氟苯基)丙酸 在 palladium dihydroxide lithium aluminium tetrahydride 、 氯化亚砜 、 氢气 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 、 二氯甲烷 、 乙酸乙酯 、 乙腈 为溶剂， 25.0 ℃ 、344.75 kPa 条件下， 反应 219.17h， 生成 N-{(1R,2S)-3-[[3-(4-fluorophenyl)propyl](2,2,2-trifluoroethyl)amino]-2-hydroxy-1-methylpropyl}-N'-[3-(1-methyl-1H-tetrazol-5-yl)phenyl]urea
  参考文献：
  名称：

  [EN] N-UREIDOALKYL-AMINO COMPOUNDS AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY
  [FR] COMPOSES DE N-UREIDOALKYL-AMINO EN TANT QUE MODULATEURS DE L'ACTIVITE DE RECEPTEURS DE LA CHIMIOKINE

  摘要：

  公开号：

  WO2005048932A3

文献信息

• From rigid cyclic templates to conformationally stabilized acyclic scaffolds. Part II: Acyclic replacements for the (3S)-3-benzylpiperidine in a series of potent CCR3 antagonists
  作者：Daniel S. Gardner、Joseph B. Santella、Andrew J. Tebben、Douglas G. Batt、Soo S. Ko、Sarah C. Traeger、Patricia K. Welch、Eric A. Wadman、Paul Davies、Percy H. Carter、John V. Duncia

  DOI：10.1016/j.bmcl.2007.11.087

  日期：2008.1

  Conformational analysis of the 3-benzylpiperidine in CCR3 antagonist clinical candidate 1 (BMS-639623) predicts that the benzylpiperidine may be replaced by acyclic, conformationally stabilized, anti-1,2-disubstituted phenethyl- and phenpropylamines. Ab initio calculations, enantioselective syntheses, and evaluation in CCR3 binding and chemotaxis assays of anti-1-methyl-2-hydroxyphenethyl- and phe

  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。
• N-ureidoalkyl-amino compounds as modulators of chemokine receptor activity
  申请人：Ko S. Soo

  公开号：US20050153970A1

  公开（公告）日：2005-07-14

  The present application describes modulators of chemokine receptors of formula (I): or pharmaceutically acceptable salt forms thereof, useful for the prevention of asthma and other allergic diseases.

  本申请描述了化学式(I)的趋化因子受体调节剂或其药学上可接受的盐形式，用于预防哮喘和其他过敏性疾病。
• 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.
• US7291744B2
  申请人：——

  公开号：US7291744B2

  公开（公告）日：2007-11-06