trans-4-[(((S)-5-chloro-indan-1-yl)-{4-[2-(2,5-dioxo-pyrrolidin-1-yl)-ethoxy]-3-methoxy-benzyl}-amino)-methyl]-cyclohexane-carboxylic acid | 1443019-50-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 英文名称: trans-4-[(((S)-5-chloro-indan-1-yl)-{4-[2-(2,5-dioxo-pyrrolidin-1-yl)-ethoxy]-3-methoxy-benzyl}-amino)-methyl]-cyclohexane-carboxylic acid
• CAS: 1443019-50-8
• 化学式: C₃₁H₃₇ClN₂O₆
• 分子量: 569.098
• InChiKey: CQSXEWQTJJBVIV-YBXDKENTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.26
• 重原子数：
  40.0
• 可旋转键数：
  11.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  96.38
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  1-(2-溴乙基)吡咯烷-2,5-二酮 在 盐酸 、 水 、 三乙酰氧基硼氢化钠 、 potassium carbonate 、 溶剂黄146 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 乙腈 为溶剂， 反应 18.0h， 生成 trans-4-[(((S)-5-chloro-indan-1-yl)-{4-[2-(2,5-dioxo-pyrrolidin-1-yl)-ethoxy]-3-methoxy-benzyl}-amino)-methyl]-cyclohexane-carboxylic acid
  参考文献：
  名称：

  I.发现一系列新的CXCR3拮抗剂。N，N-二取代苄胺的多参数优化。

  摘要：

  N，N-二取代的苄胺衍生物已被鉴定为CXCR3拮抗剂。优化化合物以改善亲和力和选择性，以增加人和小鼠肝微粒体的代谢稳定性，以增加Caco-2的通透性。通过使用实验和计算手段监测理化性质来支持优化。已鉴定出具有两位数纳摩尔级CXCR3亲和力，良好的选择性，微粒体稳定性，Caco-2通透性和人肝细胞清除率的化合物。

  DOI：

  10.1016/j.bmcl.2016.10.035

文献信息

• Cycloalkane carboxylic acid derivatives as CXCR3 receptor antagonists
  申请人：SANOFI

  公开号：EP2601950A1

  公开（公告）日：2013-06-12

  The present invention relates to compounds of formula 1 that are useful as an active ingredient of a medicament for preventive and/or therapeutic treatment of diseases caused by abnormal activation of CXCR3 chemokines. The invention relates furthermore to a process for the preparation of said compounds, to pharmaceutical compositions containing said compounds and to the novel intermediates used in the preparation of said compounds.

  本发明涉及公式1的化合物 它们可用作预防性和/或治疗由CXCR3趋化因子异常激活引起的疾病的药物的活性成分。本发明还涉及制备所述化合物的方法、包含所述化合物的药物组合物以及用于制备所述化合物的新中间体。
• [EN] CYCLOALKANE CARBOXYLIC ACID DERIVATIVES AS CXCR3 RECEPTOR ANTAGONISTS<br/>[FR] DÉRIVÉS D'ACIDES CYCLOALCANE CARBOXYLIQUES COMME ANTAGONISTES DU RÉCEPTEUR CXCR3
  申请人：SANOFI SA

  公开号：WO2013084013A1

  公开（公告）日：2013-06-13

  The present invention relates to compounds of formula 1 that are useful as an active ingredient of a medicament for preventive and/or therapeutic treatment of diseases caused by abnormal activation of CXCR3 chemokines. The invention relates furthermore to a process for the preparation of said compounds, to pharmaceutical compositions containing said compounds and to the novel intermediates used in the preparation of said compounds.

  本发明涉及式1化合物，该化合物作为预防性和/或治疗由CXCR3趋化因子异常激活引起的疾病的药物活性成分是有用的。本发明还进一步涉及制备所述化合物的方法、包含所述化合物的药物组合物以及用于制备所述化合物的新的中间体。
• CYCLOALKANE CARBOXYLIC ACID DERIVATIVES AS CXCR3 RECEPTOR ANTAGONISTS
  申请人：Sanofi

  公开号：US20140288106A1

  公开（公告）日：2014-09-25

  The present invention relates to compounds of formula 1 that are useful for the preventive or therapeutic treatment of diseases caused by abnormal activation of CXCR3 chemokines. The invention relates furthermore to a process for the preparation of said compounds, to pharmaceutical compositions containing said compounds and to novel intermediates used in the preparation of said compounds.

  本发明涉及一种化合物（公式1），其对由CXCR3趋化因子异常激活引起的疾病的预防或治疗具有用处。本发明还涉及制备所述化合物的方法，含有所述化合物的制药组合物以及用于制备所述化合物的新型中间体。
• 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.
• US9073853B2
  申请人：——

  公开号：US9073853B2

  公开（公告）日：2015-07-07