N-(2-Aminoethyl)-2-{3-chloro-4-[(4-isopropylbenzyl)oxy]phenyl} acetamide

• 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: N-(2-Aminoethyl)-2-{3-chloro-4-[(4-isopropylbenzyl)oxy]phenyl} acetamide
• 英文别名: N-(2-aminoethyl)-2-[3-chloro-4-[(4-propan-2-ylphenyl)methoxy]phenyl]acetamide
• 化学式: C₂₀H₂₅ClN₂O₂
• 分子量: 360.9
• InChiKey: DFXJYVQAAFOZDP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  25
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  64.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  Tert-butyl 2-[({3-chloro-4-[(4-isopropylbenzyl)oxy]phenyl}acetyl)amino]ethylcarbamate 、 盐酸 在 二氯甲烷 、 碳酸氢钠 、 magnesium sulfate 、 甲醇 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 以methanol: 0.880ammonia (90:10:1) yielded the title compound (0.035 g, 24%) as a white solid的产率得到N-(2-Aminoethyl)-2-{3-chloro-4-[(4-isopropylbenzyl)oxy]phenyl} acetamide
  参考文献：
  名称：

  Crystal structure

  摘要：

  本发明涉及丙酮酸脱氢酶激酶（PDHK）的晶体，其中PDHK蛋白包括SEQ ID NO: 2中显示的PDHK-2氨基酸序列，但起始于氨基酸位置16，或其同源物、片段、变体或衍生物。本发明还涉及在存在和不存在生理和合成配体的情况下通过X射线衍射获得的PDHK的高分辨率三维结构，并利用这些结构来识别、设计或选择与PDHK结合的化合物。本发明还涉及使用PDHK高分辨率结构识别、设计或选择的化合物。还提供用于获取结晶PDHK蛋白的核苷酸序列。

  公开号：

  US20040058425A1

文献信息

• [EN] COMBINATION THERAPIES THAT INCLUDE AN AGENT THAT PROMOTES GLUCOSE OXIDATION AND AN INHIBITOR OF PYRUVATE DEHYDROGENASE KINASE<br/>[FR] POLYTHÉRAPIES COMPRENANT UN AGENT FAVORISANT L'OXYDATION DU GLUCOSE ET UN INHIBITEUR DE LA PYRUVATE DÉSHYDROGÉNASE KINASE
  申请人：IMBRIA PHARMACEUTICALS INC

  公开号：WO2020247213A1

  公开（公告）日：2020-12-10

  The invention provides combination therapies that include an agent that shifts cellular metabolism from fatty acid oxidation to glucose oxidation and an inhibitor of pyruvate dehydrogenase kinase. The combination therapies are useful for treating a variety of diseases, disorders, and conditions, including diabetes, cancer, and cardiovascular conditions. The invention also provides methods of treating such conditions using the combination therapies provided herein.

  本发明提供了一种组合治疗方案，包括将细胞代谢从脂肪酸氧化转变为葡萄糖氧化的药物和丙酮酸脱氢酶激酶的抑制剂。这种组合治疗方案可用于治疗各种疾病、障碍和病情，包括糖尿病、癌症和心血管疾病。本发明还提供使用此处提供的组合治疗方案治疗这些疾病的方法。
• Crystal structure of pyruvate dehydrogenase kinase 2 (PDHK-2) and use thereof in methods for identifying and designing new ligands
  申请人：Pfizer Limited

  公开号：EP1247860A1

  公开（公告）日：2002-10-09

  The present invention relates to crystals of pyruvate dehydrogenase kinase (PDHK) wherein the PDHK protein includes PDHK-2 amino acid sequence as shown in SEQ ID NO: 2 but starting at amino acid position 16, or a homologue, fragment, variant or derivative thereof.). The invention also relates to high resolution three dimensional structures of PDHK in the presence and absence of physiological and synthetic ligands obtained by X-ray diffraction and use of the structures to identify, design or select compounds that bind to PDHK. The invention further relates to compounds identified, designed or selected using high resolution structures of PDHK. Also provided are nucleotide sequences used to obtain crystallisable PDHK protein.

  本发明涉及丙酮酸脱氢酶激酶(PDHK)的晶体，其中PDHK蛋白包括SEQ ID NO:2所示但从氨基酸位置16开始的PDHK-2氨基酸序列，或其同源物、片段、变体或衍生物。）本发明还涉及通过 X 射线衍射获得的 PDHK 在生理配体和合成配体存在和不存在时的高分辨率三维结构，以及利用该结构鉴定、设计或选择与 PDHK 结合的化合物。本发明还涉及利用 PDHK 的高分辨率结构鉴定、设计或选择的化合物。本发明还提供了用于获得可结晶的 PDHK 蛋白的核苷酸序列。
• COMBINATION THERAPIES THAT INCLUDE AN AGENT THAT PROMOTES GLUCOSE OXIDATION AND AN INHIBITOR OF PYRUVATE DEHYDROGENASE KINASE
  申请人：IMBRIA PHARMACEUTICALS, INC.

  公开号：US20220226313A1

  公开（公告）日：2022-07-21

  The invention provides combination therapies that include an agent that shifts cellular metabolism from fatty acid oxidation to glucose oxidation and an inhibitor of pyruvate dehydrogenase kinase. The combination therapies are useful for treating a variety of diseases, disorders, and conditions, including diabetes, cancer, and cardiovascular conditions. The invention also provides methods of treating such conditions using the combination therapies provided herein.