thiazol-5-ylmethyl N-[(1R,4R)-1-benzyl-4-[[(2S)-2-[[cyclopropyl-[(2-isopropylthiazol-4-yl)methyl]carbamoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate | 1004316-19-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: thiazol-5-ylmethyl N-[(1R,4R)-1-benzyl-4-[[(2S)-2-[[cyclopropyl-[(2-isopropylthiazol-4-yl)methyl]carbamoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate
• 英文别名: 1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
• CAS: 1004316-19-1
• 化学式: C₃₉H₅₀N₆O₄S₂
• 分子量: 730.996
• InChiKey: ZZGMOZUZSAJAML-MCQSSSDPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.6
• 重原子数：
  51
• 可旋转键数：
  19
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  182
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  N-[(1R,4R)-4-氨基-5-苯基-1-(苄基)戊基]氨基甲酸 5-噻唑基甲基酯 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 、 N,N'-羰基二咪唑 作用下， 生成 thiazol-5-ylmethyl N-[(1R,4R)-1-benzyl-4-[[(2S)-2-[[cyclopropyl-[(2-isopropylthiazol-4-yl)methyl]carbamoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate
  参考文献：
  名称：

  Structure–activity relationships of diamine inhibitors of cytochrome P450 (CYP) 3A as novel pharmacoenhancers. Part II: P2/P3 region and discovery of cobicistat (GS-9350)

  摘要：

  The HIV protease inhibitor (PI) ritonavir (RTV) has been widely used as a pharmacoenhancer for other PIs, which are substrates of cytochrome P450 3A (CYP3A). However the potent anti-HIV activity of ritonavir may limit its use as a pharmacoenhancer with other classes of anti-HIV agents. Ritonavir is also associated with limitations such as poor physicochemical properties. To address these issues a series of compounds with replacements at the P2 and/or P3 region was designed and evaluated as novel CYP3A inhibitors. Through these efforts, a potent and selective inhibitor of CYP3A, GS-9350 (cobicistat) with improved physiochemical properties was discovered. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.12.057

文献信息

• Modulators of pharmacokinetic properties of therapeutics
  申请人：Desai C. Manoj

  公开号：US20080108617A1

  公开（公告）日：2008-05-08

  The present application provides for a compound of Formula I, or a pharmaceutically acceptable salt, solvate, and/or ester thereof, compositions containing such compounds, therapeutic methods that include the administration of such compounds, and therapeutic methods and include the administration of such compounds with at least one additional therapeutic agent.

  本申请提供了I式化合物，或其药学上可接受的盐，溶剂化合物和/或酯类，含有这种化合物的组合物，包括给予这种化合物的治疗方法，以及包括给予这种化合物和至少一个额外治疗剂的治疗方法。
• MODULATORS OF PHARMACOKINETIC PROPERTIES OF THERAPEUTICS
  申请人：Desai Manoj C.

  公开号：US20100189687A1

  公开（公告）日：2010-07-29

  The present application provides for a compound of Formula IV, or a pharmaceutically acceptable salt, solvate, and/or ester thereof, compositions containing such compounds, therapeutic methods that include the administration of such compounds, and therapeutic methods and include the administration of such compounds with at least one additional therapeutic agent.

  本申请提供了公式IV的化合物，或其药学上可接受的盐，溶剂化合物和/或酯，含有这些化合物的组合物，包括给予这些化合物的治疗方法，以及包括给予这些化合物和至少一种额外治疗药物的治疗方法。
• WO2008/10921
  申请人：——

  公开号：——

  公开（公告）日：——
• US7939553B2
  申请人：——

  公开号：US7939553B2

  公开（公告）日：2011-05-10
• US8088770B2
  申请人：——

  公开号：US8088770B2

  公开（公告）日：2012-01-03