N-[5-氯-2-[(1E)-3-[(2R)-4-[(4-氟苯基)甲基]-2-甲基-1-哌嗪基]-3-氧代-1-丙烯-1-基]苯基]-乙酰胺 | 685534-25-2

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 中文名称: N-[5-氯-2-[(1E)-3-[(2R)-4-[(4-氟苯基)甲基]-2-甲基-1-哌嗪基]-3-氧代-1-丙烯-1-基]苯基]-乙酰胺
• 英文名称: N-(5-chloro-2-[(E)-3-[(R)-4-(4-fluorobenzyl)-2-methylpiperazin-1-yl]-3-oxopropenyl]phenyl)-acetamide
• 英文别名: N-[5-Chloro-2-[(1E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methyl-1-piperazinyl]-3-oxo-1-propen-1-YL]phenyl]-acetamide；N-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
• CAS: 685534-25-2
• 化学式: C₂₃H₂₅ClFN₃O₂
• 分子量: 429.922
• InChiKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  30
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  52.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  N-[5-氯-2-[(1E)-3-[(2R)-4-[(4-氟苯基)甲基]-2-甲基-1-哌嗪基]-3-氧代-1-丙烯-1-基]苯基]-乙酰胺 在 sodium tetrahydroborate 作用下， 以 乙醇 为溶剂， 生成 N-(5-Chloro-2-{3-[(R)-4-(4-fluoro-benzyl)-2-methyl-piperazin-1-yl]-3-oxo-propyl}-phenyl)-acetamide
  参考文献：
  名称：

  Novel CCR1 antagonists with oral activity in the mouse collagen induced arthritis

  摘要：

  Cinnamides as novel CCR1 antagonist chemotypes are described with high affinity to human and rodent receptors. A1B1 and A4B7 showed oral activity in the mouse collagen induced arthritis. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.08.057
• 作为产物：
  描述：

  (E)-3-(2-amino-4-chlorophenyl)-1-[(R)-4-(4-fluorobenzyl)-2-methylpiperazin-1-yl]-propenone 、 乙酸酐 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 8.0h， 以70%的产率得到N-[5-氯-2-[(1E)-3-[(2R)-4-[(4-氟苯基)甲基]-2-甲基-1-哌嗪基]-3-氧代-1-丙烯-1-基]苯基]-乙酰胺
  参考文献：
  名称：

  [EN] 1-(4-BENZYL-PIPERAZIN-1-YL)-3-PHENYL-PROPENONE DERIVATIVES
  [FR] DERIVES DE 1-(4-BENZYL-PIPERAZINE-1-YL)-3-PHENYL-PROPENONE

  摘要：

  公开号：

  WO2004037796A3

文献信息

• 1-(4-Benzyl-piperazin-1-yl)-3-phenyl-propenone derivatives
  申请人：Bollbuck Birgit

  公开号：US20060173004A1

  公开（公告）日：2006-08-03

  A compound of formula (I), or a pharmaceutically acceptable salt or ester thereof, wherein the symbols have meaning as defined, which are antagonists of CCR-1 and which find use pharmaceutically for treatment of diseases and conditions in which CCR-1 is implicated, e.g. inflammatory diseases.

  式(I)的化合物，或其药学上可接受的盐或酯，其中符号的含义如定义所示，它们是CCR-1的拮抗剂，并且在药学上用于治疗CCR-1参与的疾病和情况，例如炎症性疾病。
• 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。
• 1-(4-BENZYL-PIPERAZIN-1-YL)-3-PHENYL-PROPENONE DERIVATIVES
  申请人：Novartis AG

  公开号：EP1558594A2

  公开（公告）日：2005-08-03
• USE OF CCR1 ANTAGONISTS AS A TREATMENT FOR TUMORS OF THE CENTRAL NERVOUS SYSTEM
  申请人：Merritt James

  公开号：US20170112831A1

  公开（公告）日：2017-04-27

  The present disclosure relates to Chemotactic Cytokine Receptor 1 (CCR1) antagonists and their use in the treatment of tumors of the central nervous system. More specifically, to the treatment of Astrocytic tumors.
• 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.