1632051-40-1 (SAGE-217,Zuranolone)

结构式:
CAS号:
1632051-40-1
中文名称:
SAGE-217
英文名称:
Zuranolone
分子式:
C25H35N3O2
分子量:
409.564306497574
简介:
Zuranolone 是一个口服有效的 GABAA 受体的神经活性类固醇正向变构调节剂, 对 α1β2γ2 和 α4β3δ GABAA 受体的 EC50 值分别为 296 和 163 nM。

SAGE-217(1632051-40-1)名称与标识符

名称

中文别名:
1-(2-((3R,5R,8R,9R,10S,13S,14S,17S)-3-羟基-3,13-二甲基十六氢-1H-环戊二烯并[a]菲-17-基)-2-氧代乙基)-1H-吡唑-4-甲腈;舒拉诺龙SAGE-217;
英文别名:
SAGE-217;Zuranolone;7ZW49N180B;Zuranolone [INN];Zuranolone [USAN];Zuranolone (USAN/INN);AMY27908;BDBM50258216;WHO 10896;DB15490;D11793;SGE 797;Zurzuvae (TN);1-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;1H-Pyrazole-4-carbonitrile, 1-((3alpha,5beta)-3-hydroxy-3-methyl-20-oxo-19-norpregnan-21-yl)-;GLXC-15028;HY-103040;Zuranolone (JAN/USAN/INN);BIIB125;Zuranolone (SAGE-217)?;compound 3 [PMID: 28753313];1-(3alpha-Hydroxy-3beta-methyl-20-oxo-19-nor-5beta-pregnan-21-yl)-1H-pyrazole-4-carbonitrile;EX-A1880;BS-15950;1-(2-((3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl)-1H-pyrazole-4-carbonitrile;AC-35591;Zurzuvae;CHEBI:228302;CHEMBL4105630;S-812217;zuranolonum;SAGE217;SAGE 217;DTXSID601128500;GTPL12858;1-{2-[(1S,3aS,3bR,5aR,7R,9aS,9bR,11aS)-7-hydroxy-7,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl}-1H-pyrazole-4-carbonitrile;D80690;SGE-797;1-(3.ALPHA.-HYDROXY-3.BETA.-METHYL-20-OXO-19-NOR-5.BETA.-PREGNAN-21-YL)-1H-PYRAZOLE-4-CARBONITRILE;BIIB-125;UNII-7ZW49N180B;Zuranolone [WHO-DD];AKOS037648887;1-[(3alpha,5beta)-3-hydroxy-3-methyl-20-oxo-19-norpregnan-21-yl]-1H-pyrazole-4-carbonitrile;1-(3alpha-hydroxy-3beta-methyl-20-oxo-5beta-19-norpregnan-21-yl)-1H-pyrazole-4-carbonitrile;SCHEMBL16189866;3alpha-Hydroxy-3beta-methyl-21-(4-cyano-1H-pyrazol-1'-yl)-19-nor-5beta-pregnan-20-one;1H-PYRAZOLE-4-CARBONITRILE, 1-((3.ALPHA.,5.BETA.)-3-HYDROXY-3-METHYL-20-OXO-19-NORPREGNAN-21-YL)-;CS-0023489;1632051-40-1;ZuranoloneSAGE-217;3beta-Methyl-21-(4-cyano-1H-pyrazol-1'-yl)-19-norpregnanolone;Zuranolone [USAN:INN];

标识符

InChIKey:
HARRKNSQXBRBGZ-GVKWWOCJSA-N
Inchi:
1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
SMILES:
O[C@]1(C)CC[C@H]2[C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(CN3C=C(C#N)C=N3)=O)CC[C@@H]12

SAGE-217(1632051-40-1)物化性质

计算特性

  • 精确分子量 : 409.27292737 g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 3
  • 同位素质量 : 409.27292737 g/mol
  • 重原子数量 : 30
  • 复杂度 : 746
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 8
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 4.5
  • 拓扑分子极性表面积 : 78.9
  • 分子量 : 409.6

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