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Substance Name: Simeprevir sodium
RN: 1241946-89-3
UNII: 16U7H60184
InChIKey: LLXQGDWGCCKOQP-MVZLLIIPSA-M

Note

  • Inhibits HCV NS3/4A protease.

Molecular Formula

  • C38-H46-N5-O7-S2.Na

Molecular Weight

  • 771.9314
 

Classification Codes

  • Anti-Infective Agents
  • Antiviral Agents
  • Enzyme Inhibitors
  • Protease Inhibitors

Names and Synonyms

Name of Substance

  • Simeprevir sodium

Synonyms

  • Olysio
  • Simeprevir sodium
  • Sovriad
  • TMC 435 sodium
  • TMC 435 sodium salt
  • UNII-16U7H60184

Registry Numbers

CAS Registry Number

  • 1241946-89-3

FDA UNII

  • 16U7H60184

System Generated Number

  • 1241946893

Structure Descriptors

InChI

1S/C38H47N5O7S2.Na/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25;/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H2,41,42,44,46);/q;+1/p-1/b10-8-;/t23-,24-,27-,28-,38-;/m1./s1

InChIKey

LLXQGDWGCCKOQP-MVZLLIIPSA-M

Smiles

[Na+].COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)[N-]S(=O)(=O)C6CC6)cc(nc2c1C)c7nc(cs7)C(C)C