1-chloro-4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-((2-(4-(methylsulfonyl)piperidin-1-yl)ethyl)amino)-1-(prop-1-en-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)cyclohex-3-enecarboxylic acid | 1449661-19-1

• 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: 1-chloro-4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-((2-(4-(methylsulfonyl)piperidin-1-yl)ethyl)amino)-1-(prop-1-en-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl)cyclohex-3-enecarboxylic acid
• 英文别名: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonyl-1-piperidyl)ethylamino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-chloro-cyclohex-3-ene-1-carboxylic acid；4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperidin-1-yl)ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-chlorocyclohex-3-ene-1-carboxylic acid
• CAS: 1449661-19-1
• 化学式: C₄₄H₆₉ClN₂O₄S
• 分子量: 757.562
• InChiKey: QKJVVJUBVKQZRT-HSUKUDNASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.2
• 重原子数：
  52
• 可旋转键数：
  8
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.84
• 拓扑面积：
  95.1
• 氢给体数：
  2
• 氢受体数：
  6

文献信息

• C-3 CYCLOALKENYL TRITERPENOIDS WITH HIV MATURATION INHIBITORY ACTIVITY
  申请人：Bristol-Myers Squibb Company

  公开号：US20130210787A1

  公开（公告）日：2013-08-15

  Compounds having drug and bio-affecting properties, their pharmaceutical compositions and methods of use are set forth. In particular, C-3 cycloalkenyl triterpenoids that possess unique antiviral activity are provided as HIV maturation inhibitors, as represented by compounds of Formulas I, II, III and IV: wherein X can be a C 4-8 cycloalkyl, C 4-8 cycloalkenyl, C 4-9 spirocycloalkyl, C 4-9 spirocycloalkenyl, C 4-8 oxacycloalkyl, C 4-8 dioxacycloalkyl, C 6-8 oxacycloalkenyl, C 6-8 dioxacycloalkenyl, C 6-9 oxaspirocycloalkyl, or C 6-9 oxaspirocycloalkenyl ring. These compounds are useful for the treatment of HIV and AIDS.

  具有药物和生物活性的化合物、其药物组合物及其用途被详细说明。特别是，提供了具有独特抗病毒活性的C-3环烯三萜类化合物，作为HIV成熟抑制剂，由公式I、II、III和IV所示的化合物代表： 其中X可以是C4-8环烷基，C4-8环烯基，C4-9螺环烷基，C4-9螺环烯基，C4-8氧杂环烷基，C4-8二氧杂环烷基，C6-8氧杂环烯基，C6-8二氧杂环烯基，C6-9氧杂螺环烷基或C6-9氧杂螺环烯基环。这些化合物用于治疗HIV和艾滋病。
• US8906889B2
  申请人：——

  公开号：US8906889B2

  公开（公告）日：2014-12-09
• [EN] C-3 CYCLOALKENYL TRITERPENOIDS WITH HIV MATURATION INHIBITORY ACTIVITY<br/>[FR] CYCLOALCÉNYL TRITERPÉNOÏDES EN C-3 AYANT UNE ACTIVITÉ INHIBITRICE DE LA MATURATION DU VIH
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2013123019A1

  公开（公告）日：2013-08-22

  Compounds having drug and bio-affecting properties, their pharmaceutical compositions and methods of use are set forth. In particular, C-3 cycloalkenyl triterpenoids that possess unique antiviral activity are provided as HIV maturation inhibitors, as represented by compounds of Formulas I, II, III and IV: wherein X can be a C4-8 cycloalkyl, C4-8 cycloalkenyl, C4-9 spirocycloalkyl, C4-9 spirocycloalkenyl, C4-8 oxacycloalkyl, C4-8 dioxacycloalkyl, C6-8 oxacycloalkenyl, C6-8 dioxacycloalkenyl, C6-9 oxaspirocycloalkyl, or C6-9 oxaspirocycloalkenyl ring. These compounds are useful for the treatment of HIV and AIDS.