254435-95-5 (阿利斯波里韦,Alisporivir)

CAS号:
254435-95-5
中文名称:
阿利斯波里韦
英文名称:
Alisporivir
分子式:
C63H113N11O12
分子量:
1216.63783717155
简介:
Alisporivir (Debio-025) 是亲环蛋白抑制剂,具有高效的抗丙型肝炎病毒 (HCV) 活性的。

阿利斯波里韦(254435-95-5)名称与标识符

名称

中文别名:
Alisporivir;阿拉泊韦;
英文别名:
[D-MeAla]3-[EtVal]4-cyclosporin A;DEBIO-025;UNIL-025;Alisporivir;UNII-VBP9099AA6;ALISPORIVIR [USAN];(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-diethyl-33-((1R,2R,E)-1-hydroxy-2-methylhex-4-en-1-yl)-6,9,18-triisobutyl-3,21,24-triisopropyl-1,4,7,10,12,15,19,27,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone;Alisporivir [INN];254435-95-5;UNIL025;SCHEMBL6850787;HY-12559;(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-diethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tris(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone;CHEMBL1651956;(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-diethyl-33-((1R,2R,E)-1-hydroxy-2-methylhex-4-enyl)-6,9,18-triisobutyl-3,21,24-triisopropyl-1,4,7,10,12,15,19,27,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone;MS-32057;(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-diethyl-33-((1R,2R)-1-hydroxy-2-methylhex-4-enyl)-6,9,18-triisobutyl-3,21,24-triisopropyl-1,4,7,10,12,15,19,27,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone;CS-7501;Q4727236;DEB-025;VBP9099AA6;MeAla(3)EtVal(4)-cyclosporin;ALISPORIVIR [WHO-DD];BDBM50339127;AKOS040741084;Alisporivir [USAN:INN];DTXSID401027752;CHEBI:149837;DEBIO025;(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-diethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,27,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;Cyclo(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)-6-octenoyl-(2S)-2-aminobutanoyl-N-methyl-D-alanyl-N-ethyl-L-valyl-L-valyl-N-methyl-L-leucyl);Debio-025;DEB-025;D10087;Debio 025;DEB 025;(d-meala)3-(etval)4-csa;Alisporivir (USAN);UNIL 025;DB12139;DEB025;(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-diethyl-33-((1R,2R)-1-hydroxy-2-methylhex-4-enyl)-18-isobutyl-3,6,21,24-tetraisopropyl-1,4,7,9,10,12,15,19,27,28-decamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone;DA-70701;G17379;alisporivirum;

标识符

InChIKey:
OLROWHGDTNFZBH-XEMWPYQTSA-N
Inchi:
1S/C63H113N11O12/c1-26-29-30-40(16)52(75)51-56(79)66-44(27-2)59(82)68(20)43(19)58(81)74(28-3)49(38(12)13)55(78)67-48(37(10)11)62(85)69(21)45(31-34(4)5)54(77)64-41(17)53(76)65-42(18)57(80)70(22)46(32-35(6)7)60(83)71(23)47(33-36(8)9)61(84)72(24)50(39(14)15)63(86)73(51)25/h26,29,34-52,75H,27-28,30-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b29-26+/t40-,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-/m1/s1
SMILES:
O[C@H]([C@H](C)C/C=C/C)[C@H]1C(N[C@@H](CC)C(N(C)[C@H](C)C(N(CC)[C@H](C(N[C@H](C(N(C)[C@H](C(N[C@@H](C)C(N[C@H](C)C(N(C)[C@@H](CC(C)C)C(N(C)[C@H](C(N(C)[C@H](C(N1C)=O)C(C)C)=O)CC(C)C)=O)=O)=O)=O)CC(C)C)=O)C(C)C)=O)C(C)C)=O)=O)=O

阿利斯波里韦(254435-95-5)物化性质

实验特性

  • PSA : 63.32

计算特性

  • 精确分子量 : 89.04771
  • 氢键供体数量 : 5
  • 氢键受体数量 : 23
  • 可旋转化学键数量 : 15
  • 同位素质量 : 1215.85701808g/mol
  • 重原子数量 : 86
  • 复杂度 : 2360
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 13
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 1
  • 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) : 7.9
  • 拓扑分子极性表面积 : 279Ų

阿利斯波里韦(254435-95-5)安全信息

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