(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-(2-dimethylaminoethylsulfanyl)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methyl-hex-4-enyl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-(2-dimethylaminoethylsulfanyl)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methyl-hex-4-enyl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• 英文别名: (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-[2-(dimethylamino)ethylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• 化学式: C₆₆H₁₂₀N₁₂O₁₂S
• 分子量: 1305.82
• InChiKey: KXFVFUYEOVDVGN-WHOUCOBPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.4
• 重原子数：
  91
• 可旋转键数：
  19
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  307
• 氢给体数：
  5
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  2-(2-二甲基铵基乙基二硫基)乙基-二甲基铵二氯化物 、 cyclosporin A 在 lithium diisopropyl amide 、 正丁基锂 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 18.5h， 以11%的产率得到(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-(2-dimethylaminoethylsulfanyl)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methyl-hex-4-enyl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
  参考文献：
  名称：

  Synthesis of non-immunosuppressive cyclophilin-Binding cyclosporin A derivatives as potential anti-HIV-1 drugs

  摘要：

  Original cyclosporin A (CsA) derivatives bearing various alkylthio side chains at the sarcosine residue 3 (R configuration) and for the most potent and selective compounds a 4'-hydroxyl group at the Me-Leucine residue 4 were prepared in one or two steps from commercially available CsA. The [2-(dimethyl or diethylamino)-ethylthio-Sar](3)-[(4'-OH)MeLeu](4)-CsA derivatives 3k and 3l displayed potent in vitro anti-HIV-1 (IC50 similar to 46 nM) and low immunosuppressive activities (IC50 > 1500 nM). (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.09.042

文献信息

• NOVEL CYCLOSPORIN DERIVATIVES FOR THE TREATMENT AND PREVENTION OF A VIRAL INFECTION
  申请人：Su Zhuang

  公开号：US20130303438A1

  公开（公告）日：2013-11-14

  The present invention relates to a compound of the formula (I): or pharmaceutically acceptable salt thereof, wherein the symbols are as defined in the specification; a pharmaceutical composition comprising the same, a method for treating or preventing a viral infection using the same.

  本发明涉及公式（I）的化合物或其药学上可接受的盐，其中符号如规范中所定义; 包含相同化合物的制药组合物，使用相同化合物治疗或预防病毒感染的方法。
• NOVEL CYCLOSPORIN DERIVATIVES AND USES THEREOF
  申请人：S&T Global Inc.

  公开号：US20130210704A1

  公开（公告）日：2013-08-15

  The present invention relates to a compound of the Formula (I)): or pharmaceutically acceptable salt thereof, wherein the symbols are as defined in the specification; a pharmaceutical composition comprising the same, a method for treating or preventing viral infections, inflammation, dry eye, central nervous disorders, cardiovascular diseases, cancer, obesity, diabetes, muscular dystrophy, and hair loss.

  本发明涉及公式(I)的化合物或其药学上可接受的盐，其中符号如规范中所定义；以及包含该化合物的制药组合物，用于治疗或预防病毒感染、炎症、干眼症、中枢神经系统疾病、心血管疾病、癌症、肥胖症、糖尿病、肌肉营养不良和脱发的方法。
• US9217015B2
  申请人：——

  公开号：US9217015B2

  公开（公告）日：2015-12-22
• US9890198B2
  申请人：——

  公开号：US9890198B2

  公开（公告）日：2018-02-13