S-[4-(3-fluoro-3-methylbutyryloxy)but-2-ynyl]-6α,9α-difluoro-17α-(furan-2-yl)carbonyloxy-11β-hydroxy-16α-methyl-3-oxoandrosta-1,4-diene-17β-carbothioate | 1639397-97-9

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: S-[4-(3-fluoro-3-methylbutyryloxy)but-2-ynyl]-6α,9α-difluoro-17α-(furan-2-yl)carbonyloxy-11β-hydroxy-16α-methyl-3-oxoandrosta-1,4-diene-17β-carbothioate
• 英文别名: P789X65Vwc；[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-[4-(3-fluoro-3-methylbutanoyl)oxybut-2-ynylsulfanylcarbonyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
• CAS: 1639397-97-9
• 化学式: C₃₅H₃₉F₃O₈S
• 分子量: 676.751
• InChiKey: MUZXLBCSYZLBPO-APQFETTKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  47
• 可旋转键数：
  10
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  145
• 氢给体数：
  1
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  S-[4-(3-hydroxy-3-methylbutyryloxy)-but-2-ynyl]-6α,9α-difluoro-17α-(furan-2-yl)carbonyloxy-11β-hydroxy-16α-methyl-3-oxoandrosta-1,4-diene-17β-carbothioate 在 二乙胺基三氟化硫 作用下， 以 二氯甲烷 为溶剂， 反应 1.5h， 生成 S-[4-(3-fluoro-3-methylbutyryloxy)but-2-ynyl]-6α,9α-difluoro-17α-(furan-2-yl)carbonyloxy-11β-hydroxy-16α-methyl-3-oxoandrosta-1,4-diene-17β-carbothioate
  参考文献：
  名称：

  [EN] METHODS FOR TREATMENT OF INFLAMMATORY CONDITIONS USING S-[4-(3-FLUORO-3-METHYLBUTYRYLOXY) BUT-2-YNYL] 6ALPHA, 9ALPHA-DIFLUORO-17ALPHA-(FURAN-2-YL) CARBONYLOXY-11BETA -HYDROXY-16ALPHA-METHYL-3-OXOANDROSTA-1,4-DIENE-17BETA -CARBOTHIOATE.
  [FR] MÉTHODES DE TRAITEMENT DE MALADIES INFLAMMATOIRES AU MOYEN DE S-[4-(3-FLUORO-3-MÉTHYLBUTYRYLOXY)-BUT-2-YNYL]-6ALPHA,9ALPHA-DIFLUORO-17ALPHA-(FURANE-2-YL)CARBONYLOXY-11BÊTA-HYDROXY-16ALPHA-MÉTHYL-3-OXOANDROSTA-1,4-DIÈNE-17BÊTA-CARBOTHIOATE

  摘要：

  本发明涉及使用S-[4-(3-氟-3-甲基丁酰氧基)-丁-2-炔基]6α,9α-二氟-17α-(呋喃-2-基)羰氧基-11β-羟基-16α-甲基-3-氧代雄烷-1,4-二烯-17β-羧硫酸酯（式I化合物）治疗炎症性疾病的方法，该化合物是雄烷系列的一种新型抗炎化合物，以及其制备方法。

  公开号：

  WO2014192027A1

文献信息

• Crystalline forms of S-[4-(3-fluoro-3-methylbutyryloxy)but-2-ynyl] 6-α,9-α-difluoro-17-α-(furan-2-yl)carbonyloxy-11-β-hydroxy-16-α-methyl-3-oxoandrosta-1,4-diene-17-β-carbothioate
  申请人：Sun Pharma Advanced Research Company Limited

  公开号：US10179800B2

  公开（公告）日：2019-01-15

  The present invention relates to crystalline forms of S-[4-(3-fluoro-3-methylbutyryloxy)but-2-ynyl] 6α,9α-difluoro-17α-(furan-2-yl)carbonyloxy-11β-hydroxy-16α-methyl-3-oxoandrosta-1,4-diene-17β-carbothioate, an anti-inflammatory and anti-allergic glucocorticoid compound.

  本发明涉及 S-[4-(3-氟-3-甲基丁酰氧基)丁-2-炔基] 6α,9α-二氟-17α-(呋喃-2-基)碳酰氧基-11β-羟基-16α-甲基-3-氧代雄甾烷-1,4-二烯-17β-硫代碳酸酯的结晶形式，这是一种抗炎和抗过敏的糖皮质激素化合物。
• METHODS FOR TREATMENT OF INFLAMMATORY CONDITIONS USING S-[4-(3-FLUORO-3-METHYLBUTYRYLOXY) BUT-2-YNYL]6ALPHA, 9ALPHA-DIFLUORO-17ALPHA-(FURAN-2-YL) CARBONYLOXY-11BETA -HYDROXY-16ALPHA-METHYL-3-OXOANDROSTA-1,4-DIENE-17BETA -CARBOTHIOATE.
  申请人：Sun Pharma Advanced Research Company Limited

  公开号：EP3004133A1

  公开（公告）日：2016-04-13
• CRYSTALLINE FORM OF S-(4-(3-FLUORO-3-METHYLBUTYRYLOXY)BUT-2-YNYL)6ALPHA,9ALPHA-DIFLUORO-17ALPHA,-(FURAN-2-YL)CARBONYLOXY-11BETA-HYDROXY-16ALPHA-METHY1-3-OXOANDROSTA-1,4-DIENE-17BETA-CARBOTHIOATE
  申请人：Sun Pharma Advanced Research Company Ltd

  公开号：EP3250582A1

  公开（公告）日：2017-12-06
• EP3250582A4
  申请人：——

  公开号：EP3250582A4

  公开（公告）日：2018-09-26
• METHODS FOR TREATMENT OF INFLAMMATORY CONDITIONS USING S-[4-(3- FLUORO-3-METHYLBUTYRYLOXY) BUT-2-YNYL] 6ALPHA, 9ALPHA-DIFLUORO-17ALPHA-(FURAN-2-YL) CARBONYLOXY-11BETA -HYDROXY-16ALPHA-METHYL-3-OXOANDROSTA-1,4-DIENE-17BETA - CARBOTHIOATE
  申请人：SUN PHARMA ADVANCED RESEARCH COMPANY LIMITED

  公开号：US20160102117A1

  公开（公告）日：2016-04-14

  The present invention relates to methods of treatment of inflammatory conditions using S-[4-(3-fluoro-3-methylbutyryloxy)-but-2-ynyl]6α,9α-difluoro-17α-(furan-2-yl)carbonyloxy-11β-hydroxy-16α-methyl-3-oxoandrosta-1,4-diene-17β-carbothioate (compound of formula I), a novel anti-inflammatory compound of the androstane series and its processes of preparation.