methyl {4-(3'-ethyl-6-fluoro-2-biphenylyl)-4-hydroxy-4-[(3R)-3-piperidinyl]butyl}carbamate | 1070871-78-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: methyl {4-(3'-ethyl-6-fluoro-2-biphenylyl)-4-hydroxy-4-[(3R)-3-piperidinyl]butyl}carbamate
• 英文别名: Methyl 4-(3'-ethyl-6-fluorobiphenyl-2-yl)-4-hydroxy-4-((R)-piperidin-3-yl)butylcarbamate；methyl [4-(3'-ethyl-6-fluoro-2-biphenylyl)-4-hydroxy-4-(3-piperidinyl)butyl]carbamate；methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate
• CAS: 1070871-78-1
• 化学式: C₂₅H₃₃FN₂O₃
• 分子量: 428.547
• InChiKey: IPKGSHBECCNRET-VGOKPJQXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  31
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  70.6
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  methyl {4-(3'-ethyl-6-fluoro-2-biphenylyl)-4-hydroxy-4-[(3R)-3-piperidinyl]butyl}carbamate 在 盐酸 、 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 水 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 4.0h， 生成 methyl [4-{(3R)-1-[(3S)-4-amino-3-hydroxybutanoyl]-3-piperidinyl}-4-(3'-ethyl-6-fluoro-2-biphenylyl)-4-hydroxybutyl]carbamate
  参考文献：
  名称：

  Discovery of renin inhibitors containing a simple aspartate binding moiety that imparts reduced P450 inhibition

  摘要：

  Discovery of potent renin inhibitors which contain a simplified alkylamino Asp-binding group and exhibit improved selectivity for renin over Cyp3A4 is described. Structure-function results in this series are rationalized based on analysis of selected compounds bound to renin, and the contribution of each molecular feature leading to the reduced P450 inhibition is quantified. (C) 2017 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2017.09.046

文献信息

• Renin Inhibitors
  申请人：Baldwin John J.

  公开号：US20100317697A1

  公开（公告）日：2010-12-16

  Disclosed are compounds having the formula (I): wherein the R 1 , R 2 , R 3 , X, Y, A, L, and G are defined herein. These compounds bind to aspartic proteases to inhibit their activity and are useful in the treatment or amelioration of diseases associated with aspartic protease activity. Also disclosed are methods of use of the compounds of Formula I for ameliorating or treating aspartic protease related disorders in a subject in need thereof.

  揭示了具有以下化学式(I)的化合物：其中R1、R2、R3、X、Y、A、L和G在此处被定义。这些化合物结合到天冬氨酸蛋白酶上以抑制其活性，并且在治疗或改善与天冬氨酸蛋白酶活性相关的疾病中很有用。还揭示了使用化合物I的方法，用于改善或治疗需要的患有天冬氨酸蛋白酶相关疾病的受试者。
• RENIN INHIBITORS
  申请人：Baldwin Jonh J.

  公开号：US20100179109A1

  公开（公告）日：2010-07-15

  Disclosed are compounds of Formula (I) wherein the R, R 1 , R 2 , R 3 , X, Y, A, Q, E, and G are defined herein. These compounds bind to aspartic proteases to inhibit their activity and are useful in the treatment or amelioration of diseases associated with aspartic protease activity. Also disclosed are methods of use of the compounds of Formula I for ameliorating or treating aspartic protease related disorders in a subject in need thereof.

  本发明揭示了式(I)的化合物，其中R、R1、R2、R3、X、Y、A、Q、E和G在此定义。这些化合物与天冬氨酸蛋白酶结合以抑制它们的活性，并可用于治疗或改善与天冬氨酸蛋白酶活性相关的疾病。本发明还揭示了使用式(I)的化合物的方法，用于改善或治疗需要这种治疗的患者的天冬氨酸蛋白酶相关疾病。
• WO2008/124577
  申请人：——

  公开号：——

  公开（公告）日：——
• [EN] RENIN INHIBITORS<br/>[FR] INHIBITEURS DE LA RÉNINE
  申请人：SMITHKLINE BEECHAM CORP

  公开号：WO2008124577A1

  公开（公告）日：2008-10-16

  [EN] Disclosed are compounds of Formula I, wherein the R, R¹, R^2, R³, X, Y, A, Q, E, and G are defined herein. These compounds bind to aspartic proteases to inhibit their activity and are useful in the treatment or amelioration of diseases associated with aspartic protease activity. Also disclosed are methods of use of the compounds of Formula I for ameliorating or treating aspartic protease related disorders in a subject in need thereof.
  [FR] L'invention concerne des composés représentés par la formule générale (I) dans laquelle R, R1, R2, R3, X, Y, A, Q, E et G désignent des éléments définis dans la description. Ces composés se fixent aux protéases aspartiques pour inhiber leur activité et sont utiles dans le traitement ou l'amélioration des symptômes de maladies associées à l'activité des protéases aspartiques. L'invention concerne également des méthodes d'utilisation des composés représentés par la formule générale (I) pour améliorer ou traiter les symptômes de troubles liés aux protéases aspartiques chez un sujet nécessitant un tel traitement.
• Discovery of renin inhibitors containing a simple aspartate binding moiety that imparts reduced P450 inhibition
  作者：Brian G. Lawhorn、Tritin Tran、Victor S. Hong、Lisa A. Morgan、BaoChau T. Le、Mark R. Harpel、Larry Jolivette、Elsie Diaz、Benjamin Schwartz、Jeffrey W. Gross、Thaddeus Tomaszek、Simon Semus、Nestor Concha、Angela Smallwood、Dennis A. Holt、Lara S. Kallander

  DOI：10.1016/j.bmcl.2017.09.046

  日期：2017.11

  Discovery of potent renin inhibitors which contain a simplified alkylamino Asp-binding group and exhibit improved selectivity for renin over Cyp3A4 is described. Structure-function results in this series are rationalized based on analysis of selected compounds bound to renin, and the contribution of each molecular feature leading to the reduced P450 inhibition is quantified. (C) 2017 Elsevier Ltd. All rights reserved.