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CHEBI:755182 - simeprevir sodium

Default Structure
ChEBI IDCHEBI:755182
ChEBI Namesimeprevir sodium
Stars
Last Modified29 June 2026
SubmitterChEMBL
DownloadsMolfile
FormulaNa.C38H46N5O7S2
Net Charge0
Average Mass771.938
Monoisotopic Mass771.27364
SMILES[H][C@@]12C[C@@H](Oc3cc(-c4nc(C(C)C)cs4)nc4c(C)c(OC)ccc34)C[C@@]1([H])C(=O)N(C)CCCC/C=C\[C@]1([H])C[C@@]1(C(=O)[N-]S(=O)(=O)C1CC1)NC2=O.[Na+]
InChIInChI=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
InChIKeyLLXQGDWGCCKOQP-MVZLLIIPSA-M
Roles Classification
Biological Role:
antiviral agent  A substance that destroys or inhibits replication of viruses.
ChEBI Ontology
Outgoing Relation(s)
simeprevir sodium (CHEBI:755182) has role antiviral agent (CHEBI:22587)
simeprevir sodium (CHEBI:755182) is a amino acid amide (CHEBI:22475)
Synonym  Source
TMC-435 SODIUM SALTChEMBL
Citations