186139-09-3 (MSI-1436,Trodusquemine)

结构式:
CAS号:
186139-09-3
中文名称:
MSI-1436
英文名称:
Trodusquemine
分子式:
C37H72N4O5S
分子量:
685.0564
简介:
MSI-1436 是具有选择性的 PTP1B 的非竞争性抑制剂,其 IC50 为 1 μM,而对 TCPTP 的 IC50 值为 224 μM。

MSI-1436(186139-09-3)名称与标识符

名称

英文别名:
MSI-1436;Aminosterol-1436;Trodusquemine;KKC12PIF16;Produlestan;Trodulamine;UNII-KKC12PIF16;DB06333;3-n-1(spermine)-7, 24-dihydroxy-5-cholestane 24-sulfate;BT168546;NS00126467;Cholestane-7,24-diol, 3-((3-((4-((3-aminopropyl)amino)butyl)amino)propyl)amino)-, 24-(hydrogen sulfate), (3beta,5alpha,7alpha,24R)-;SCHEMBL2876305;CHEBI:177502;Trodusquemine (USAN/INN);[(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulate;D06252;Q27282308;CS-4937;(24R)-3beta-[[3-[[4-[(3-aminopropyl)amino]butyl]amino]propyl]amino]-7alpha-hydroxy-5alpha-cholestan-24-yl hydrogen sulfate;[(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;TRODUSQUEMINE [INN];CHEMBL508583;AKOS027326567;HY-12219;(24R)-3beta-((3-((4-((3-aminopropyl)amino)butyl)amino)propyl)amino)-7alpha-hydroxy-5alpha-cholestan-24-yl hydrogen sulfate;DTXSID701317590;Trodusquemine [USAN:INN];MSI1436;MSI-1436;Aminosterol-1436;186139-09-3;BDBM50333649;(3R,6R)-6-((3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-(3-(4-(3-aminopropylamino)butylamino)propylamino)-7-hydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptan-3-yl hydrogen sulfate;Trodusquemine [USAN];GTPL9733;DA-75774;EX-A9431;

标识符

MDL:
MFCD28386162
InChIKey:
WUJVPODXELZABP-FWJXURDUSA-N
Inchi:
1S/C37H72N4O5S/c1-26(2)34(46-47(43,44)45)13-10-27(3)30-11-12-31-35-32(15-17-37(30,31)5)36(4)16-14-29(24-28(36)25-33(35)42)41-23-9-22-40-20-7-6-19-39-21-8-18-38/h26-35,39-42H,6-25,38H2,1-5H3,(H,43,44,45)/t27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37-/m1/s1
SMILES:
S(=O)(=O)(O[H])O[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])[C@@]([H])(C([H])([H])[C@@]4([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])O[H]

MSI-1436(186139-09-3)物化性质

计算特性

  • 精确分子量 : 684.52234258 g/mol
  • 氢键供体数量 : 6
  • 氢键受体数量 : 9
  • 可旋转化学键数量 : 20
  • 同位素质量 : 684.52234258 g/mol
  • 重原子数量 : 47
  • 复杂度 : 1040
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 11
  • 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) : 4.3
  • 拓扑分子极性表面积 : 154
  • 分子量 : 685.1

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