SIMEPREVIR SODIUM

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Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII 16U7H60184
Parent Compound: SIMEPREVIR

Structure

InChI Key LLXQGDWGCCKOQP-MVZLLIIPSA-M
Smiles COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)[N-]S(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.[Na+]
InChI
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H46N5NaO7S2
Molecular Weight 771.94
AlogP 5.25
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 156.89
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 52.0

Pharmacology

Mechanism of Action Action Reference
Hepatitis C virus serine protease, NS3/NS4A inhibitor INHIBITOR FDA

Cross References

Resources Reference
ChEMBL CHEMBL3137358
FDA SRS 16U7H60184
PubChem 46866715
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