1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl)piperidin-4-yl)-3-(3-fluoro-5-(trifluoromethyl)phenyl)urea | 929195-17-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl)piperidin-4-yl)-3-(3-fluoro-5-(trifluoromethyl)phenyl)urea
• 英文别名: 1-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
• CAS: 929195-17-5
• 化学式: C₂₃H₂₉F₄N₃O
• 分子量: 439.496
• InChiKey: UUKPEFZKFTUGFE-YWZLYKJASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  31
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  44.4
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl)piperidin-4-yl)-3-(3-fluoro-5-(trifluoromethyl)phenyl)urea 、 碘甲烷 以 乙醚 为溶剂， 生成 1-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-methylpiperidin-1-ium-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea;iodide
  参考文献：
  名称：

  Identification and structure–activity relationships of 1-aryl-3-piperidin-4-yl-urea derivatives as CXCR3 receptor antagonists

  摘要：

  The synthesis and biological evaluation of a series of 1-aryl-3-piperidin-4-yl-urea derivatives as small-molecule CXCR3 antagonists is described. SAR studies resulted in significant improvement of potency and physicochernical properties and established the key pharmacophore of the series, and led to the identification of 9t, which exhibits an IC50 of 16 nM in the GTP gamma S-35 functional assay. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.10.088
• 作为产物：
  描述：

  3-氟-5-(三氟甲基)苯基异氰酸酯 、 1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl)piperidin-4-amine 生成 1-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl)piperidin-4-yl)-3-(3-fluoro-5-(trifluoromethyl)phenyl)urea
  参考文献：
  名称：

  Identification and structure–activity relationships of 1-aryl-3-piperidin-4-yl-urea derivatives as CXCR3 receptor antagonists

  摘要：

  The synthesis and biological evaluation of a series of 1-aryl-3-piperidin-4-yl-urea derivatives as small-molecule CXCR3 antagonists is described. SAR studies resulted in significant improvement of potency and physicochernical properties and established the key pharmacophore of the series, and led to the identification of 9t, which exhibits an IC50 of 16 nM in the GTP gamma S-35 functional assay. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.10.088

文献信息

• Treatment and prevention of cardiovascular disease
  申请人：Edifice Health, Inc.

  公开号：US11359011B2

  公开（公告）日：2022-06-14

  The methods and compositions described herein improve cardiovascular outcomes using measures related to systemic chronic inflammation (the inflammatory age—iAge, the cardiovascular age—cAge, and levels of certain markers) to stratify patients into low risk and high risk groups. The personalized immune proteome signature creates an individualized initial therapy to reduce cAge and to convert high risk patients into low risk patients. High risk patients can be converted to low risk patients by treating the patients to reduce their cAge, iAge and/or improve their CRS.

  本文所述的方法和组合物利用与全身慢性炎症有关的指标（炎症年龄-iAge、心血管年龄-cAge 和某些标志物的水平）将患者分为低风险组和高风险组，从而改善心血管预后。个性化的免疫蛋白质组特征可创建个性化的初始疗法，以降低年龄，并将高风险患者转化为低风险患者。通过治疗降低患者的 cAge、iAge 和/或改善其 CRS，可将高风险患者转化为低风险患者。
• Treatment and Prevention of Cardiovascular Disease
  申请人：Edifice Health, Inc.

  公开号：US20210040195A1

  公开（公告）日：2021-02-11

  The methods and compositions described herein improve cardiovascular outcomes using measures related to systemic chronic inflammation (the inflammatory age—iAge, the cardiovascular age—cAge, and levels of certain markers) to stratify patients into low risk and high risk groups. The personalized immune proteome signature creates an individualized initial therapy to reduce cAge and to convert high risk patients into low risk patients. High risk patients can be converted to low risk patients by treating the patients to reduce their cAge, iAge and/or improve their CRS.
• Compounds and Methods for Modifying iAge
  申请人：Edifice Health, Inc,

  公开号：US20210315921A1

  公开（公告）日：2021-10-14

  The compounds and methods described herein can improve iAge (Inflammatory Age) of patients with a specific immunotype. For example, a patients iAge can be moved into a responders cohort from a non-responders cohort for an immunotherapy. The compounds and methods described herein can also improve cardiovascular patient outcomes using cAge to stratify CVD patients into risk cohorts for therapy and monitoring. Higher risk CVD patients can be converted to lower risk patients by treating the patients with molecules that reduce their cAge.
• Identification and structure–activity relationships of 1-aryl-3-piperidin-4-yl-urea derivatives as CXCR3 receptor antagonists
  作者：Daniel R. Allen、Amanda Bolt、Gayle A. Chapman、Roland L. Knight、Johannes W.G. Meissner、David A. Owen、Robert J. Watson

  DOI：10.1016/j.bmcl.2006.10.088

  日期：2007.2

  The synthesis and biological evaluation of a series of 1-aryl-3-piperidin-4-yl-urea derivatives as small-molecule CXCR3 antagonists is described. SAR studies resulted in significant improvement of potency and physicochernical properties and established the key pharmacophore of the series, and led to the identification of 9t, which exhibits an IC50 of 16 nM in the GTP gamma S-35 functional assay. (c) 2006 Elsevier Ltd. All rights reserved.