(3S,8S,10S,13S)-10,13-bis(azidomethyl)-17-[1,7-diazido-6-(azidomethyl)heptan-2-yl]-3-nitroso-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

• 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: (3S,8S,10S,13S)-10,13-bis(azidomethyl)-17-[1,7-diazido-6-(azidomethyl)heptan-2-yl]-3-nitroso-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
• 化学式: C27H38N16O2
• 分子量: 618.7
• InChiKey: QYEOUWSSALPLGJ-VVFADOOCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.8
• 重原子数：
  45
• 可旋转键数：
  15
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  118
• 氢给体数：
  0
• 氢受体数：
  13

文献信息

• HETEROCYCLIC COMPOUND
  申请人：Takeda Pharmaceutical Company Limited

  公开号：EP2738170A1

  公开（公告）日：2014-06-04

  Provided is a heterocyclic compound having an RORγt inhibitory activity. A compound represented by the formula (I): wherein ring A is an optionally substituted cyclic group, Q is a bond, optionally substituted C1-10 alkylene, optionally substituted C2-10 alkenylene, or optionally substituted C2-10 alkynylene, R1 is a substituent, ring B is a thiazole ring, an isothiazole ring or a dihydrothiazole ring, each of which is optionally further substituted by a substituent in addition to R2, and R2 is an optionally substituted cyclyl-carbonyl-C1-6 alkyl group, an optionally substituted aminocarbonyl-C1-6 alkyl group, an optionally substituted cyclyl-C1-6 alkyl group, an optionally substituted cyclyl-C1-6 alkylamino-carbonyl group, an optionally substituted aminocarbonyl-C2-6 alkenyl group, an optionally substituted C1-6 alkylcarbonylamino-C1-6 alkyl group, an optionally substituted cyclyl-aminocarbonyl group, an optionally substituted cyclyl-carbonyl group or an optionally substituted non-aromatic heterocyclic group, or a salt thereof.

  提供了一种具有 RORγt 抑制活性的杂环化合物。由式（I）代表的化合物： 其中 环 A 是任选取代的环状基团、 Q 是键、任选取代的 C1-10 亚烷基、任选取代的 C2-10 烯基或任选取代的 C2-10 亚炔基、 R1 是取代基、 环 B 是噻唑环、异噻唑环或二氢噻唑环，其中每个环除了 R2 之外还可选地被一个取代基进一步取代，以及 R2 是任选取代的环羰基-C1-6 烷基、任选取代的氨基羰基-C1-6 烷基、任选取代的环羰基-C1-6 烷基、任选取代的环羰基-C1-6 烷基氨基羰基、任选取代的氨基羰基-C2-6 烯基、任选取代的 C1-6 烷基羰基氨基-C1-6 烷基、任选取代的环氨羰基、任选取代的环羰基或任选取代的非芳香杂环基团、 或其盐。