(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

• 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: (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• 化学式: C74H97N11O9
• 分子量: 1284.6
• InChiKey: NVOCGPNEYBPPQI-BTHGQMRRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.96
• 重原子数：
  94
• 可旋转键数：
  25
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.49
• 拓扑面积：
  285
• 氢给体数：
  9
• 氢受体数：
  14

文献信息

• Novel sequence variants of multi-drug resistance genes, MDR1 and MRP1, and recombinant cells expressing MRP1 and MDR1 for assessment of drug penetration and disposition
  申请人：Ho J.Y. Rodney

  公开号：US20060024685A1

  公开（公告）日：2006-02-02

  Provided are compositions relating to novel MDR1 polymorphisms, including nucleic acids, polypeptides, and recombinant cells, as well as methods for detection of MDR1 polymorphisms in biological samples and elucidation of the influence of MDR1 polymorphisms on MDR1 protein function. Also provided are a rat MRP1 cDNA and protein, stable cell lines expressing the rat MRP1 protein, and methods of assessing drug penetration or disposition in a cell line expressing a recombinant mammalian MRP1 or MDR1 protein, or a homolog thereof.
• NOVEL SEQUENCE VARIANTS OF MULTI-DRUG RESISTANCE GENES, MDR1 AND MRP1, AND RECOMBINANT CELLS EXPRESSING MRP1 AND MDR1 FOR ASSESSMENT OF DRUG PENETRATION AND DISPOSITION
  申请人：Ho Rodney J.Y.

  公开号：US20090130701A1

  公开（公告）日：2009-05-21

  Provided are compositions relating to novel MDR1 polymorphisms, including nucleic acids, polypeptides, and recombinant cells, as well as methods for detection of MDR1 polymorphisms in biological samples and elucidation of the influence of MDR1 polymorphisms on MDR1 protein function. Also provided are a rat MRP1 cDNA and protein, stable cell lines expressing the rat MRP1 protein, and methods of assessing drug penetration or disposition in a cell line expressing a recombinant mammalian MRP1 or MDR1 protein, or a homolog thereof.
• US7445897B2
  申请人：——

  公开号：US7445897B2

  公开（公告）日：2008-11-04