(2S)-N-[(1S,2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide; (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenylsulfanyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-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-[(1S,2R)-3-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide; (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenylsulfanyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• 英文别名: (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;(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
• 化学式: C70H95N9O9S
• 分子量: 1238.6
• InChiKey: VOKNCFXRMSUVMQ-NXJGMOOHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.84
• 重原子数：
  89
• 可旋转键数：
  23
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  294
• 氢给体数：
  9
• 氢受体数：
  13

文献信息

• [EN] NEW ANTI-MYCOBACTERIAL DRUGS AGAINST TUBERCULOSIS<br/>[FR] NOUVEAUX MÉDICAMENTS ANTI-MYCOBACTÉRIENS CONTRE LA TUBERCULOSE
  申请人：UNIV GEORGIA

  公开号：WO2013148174A1

  公开（公告）日：2013-10-03

  The present invention relates to the field of anti-mycobacterial therapeutics, in particular the treatment of tuberculosis, especially including pulmonary multidrug-resistant tuberculosis (MDR-TB), with applications in extensively drug-resistant tuberculosis (XDR-TB) and extremely drug-resistant tuberculosis (XXDR-TB), preferably in combination therapy.

  本发明涉及抗结核治疗领域，特别是肺部多药耐药结核病（MDR-TB）的治疗，包括广泛耐药结核病（XDR-TB）和极度耐药结核病（XXDR-TB），优选采用联合治疗。
• METHODS FOR PREVENTING TOXIC DRUG-DRUG INTERACTIONS IN COMBINATION THERAPIES COMPRISING ANTI-ERBB3 AGENTS
  申请人：Merrimack Pharmaceuticals, Inc.

  公开号：EP2704746A2

  公开（公告）日：2014-03-12
• NEW ANTI-MYCOBACTERIAL DRUGS AGAINST TUBERCULOSIS
  申请人：The University Of Georgia Research Foundation, Inc

  公开号：EP2831056A1

  公开（公告）日：2015-02-04
• [EN] METHODS FOR MODIFYING PHARMACOKINETICS AND BIOAVAILABILITY OF EXOGENOUS COMPOUNDS<br/>[FR] PROCEDES SERVANT A MODIFIER LA PHARMACOCINETIQUE ET LA BIODISPONIBILITE DE COMPOSES EXOGENES
  申请人：HOPE CITY

  公开号：WO2002077290A1

  公开（公告）日：2002-10-03

  The orphan nuclear receptor SXR coordinately regulates drug clearance in response to a wide variety ofxenobiotic compounds. The disclosure demonstrates that an HIV protease inhibitor binds SXR and activates its target genes. SXR ligands activate expression of MRP2, a critical regulator of bile flow and biliary drug excretion. Therefore, SXR binding compounds can be used for regulating drug clearance and treatment of hepatic disorders associated with impaired bile flow. The present invention relates to new methods of modifying drug clearance and avoiding multi-drug resistance by modifying SXR activity. SXR is a transcriptional activator of MDR1, cytochrome P40-3A4 and cytochrome P40 2C8. SXR activation can significantly increase the metabolic inactivation and efflux of a wide range of chemotherapeutic agents, for example taxanes. Reducing and/or preventing SXR activation therefore diminishes drug resistance and drug clearance and forms the basis of important therapeutic methods which increase the performance of drugs, such as taxanes. Screening and drug identification methods are described which can identify drugs which are not susceptible to SXR related inactivation and increased efflux. In addition, drugs which can reduce these effects for other agents are provided.
• [EN] METHODS FOR PREVENTING TOXIC DRUG-DRUG INTERACTIONS IN COMBINATION THERAPIES COMPRISING ANTI-ERBB3 AGENTS<br/>[FR] PROCÉDÉS DE PRÉVENTION D'INTERACTIONS MÉDICAMENTEUSES TOXIQUES DANS DES MULTITHÉRAPIES COMPRENANT DES AGENTS ANTI-ERBB3
  申请人：MERRIMACK PHARMACEUTICALS INC

  公开号：WO2012154587A2

  公开（公告）日：2012-11-15

  Methods are disclosed for preventing toxic drug-drug interactions during combination cancer therapy with a drug that is an anti-ErbB3 agent, such as an anti-ErbB3 antibody, together with a drug that is a tyrosine kinase inhibitor and/or a drug that binds to alpha- 1 acid glycoprotein (e.g., erlotinib). Health care practitioners obtaining any one of the drugs are warned that when co-administering the drug that is an anti-ErbB3 agent with either or both of a drug that is a tyrosine kinase inhibitor and a drug that binds to alpha- 1 acid glycoprotein, at least one of the co-administered drugs should be administered using a reduced dosage to prevent toxicity. In a reduced dosage, the amount of drug administered per unit time is reduced as compared to a dose that would be administered if the drug was administered as monotherapy. The reduced dosage can be, for example, a reduced drug dose or a reduced drug dosing frequency, or both. Compositions useful in practicing the disclosed methods are also provided.