simeprevir (olysio) Report issue

Small molecule Approved FDA Fast Track FDA Priority Review FDA
AACT ChEMBL DrugBank Drug Central Drugs@FDA KEGG MeSH PubChem repoDB

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Chemistry

Mol. Mass

749.96

ALogP

5.25

Rule of 5

No

Rule of 3

No
Details
  • 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
  • InChIKey: JTZZSQYMACOLNN-VDWJNHBNSA-N
    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
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL501849   ChEMBL
simeprevir *

CHEMBL3137358   ChEMBL
simeprevir sodium

9WS5RD66HZ   NCATS
simeprevir *

Simeprevir   Wikipedia

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