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Substance Name: Simeprevir [USAN:INN]
RN: 923604-59-5
UNII: 9WS5RD66HZ
InChIKey: JTZZSQYMACOLNN-VDWJNHBNSA-N

Notes

  • Inhibits HCV NS3/4A protease.
  • Oral HCV-PROTEASE INHIBITOR effective against hepatitis C virus (HCV) serine protease NS3/4A. It is used in the treatment of chronic hepatitis C (Antivirals) genotype 1 infection in adults with compensated liver disease, including CIRRHOSIS.

Molecular Formula

  • C38-H47-N5-O7-S2

Molecular Weight

  • 749.9493
 

Classification Codes

  • Anti-Infective Agents
  • Antiviral Agents
  • Enzyme Inhibitors
  • Protease Inhibitors
  • Treatment of Hepatitis C

Names and Synonyms

Name of Substance

  • N-(17-(2-(4-isopropylthiazole-2-yl)-7-methoxy-8-methylquinolin-4-yloxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo(13.3.0.04,6)octadec-7-ene-4-carbonyl)(cyclopropyl)sulfonamide
  • Simeprevir [USAN:INN]

MeSH Heading

  • Simeprevir

Synonyms

  • HSDB 8227
  • Olysio
  • Simeprevir
  • TMC 435
  • TMC 435350
  • TMC-435
  • TMC435
  • TMC435350
  • UNII-9WS5RD66HZ

Registry Numbers

CAS Registry Number

  • 923604-59-5

FDA UNII

  • 9WS5RD66HZ

System Generated Number

  • 0923604595

Structure Descriptors

InChI

1S/C38H47N5O7S2/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,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1

InChIKey

JTZZSQYMACOLNN-VDWJNHBNSA-N

Smiles

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)NS(=O)(=O)C6CC6)cc(nc2c1C)c7nc(cs7)C(C)C