SETROBUVIR

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Synonyms
Status
Molecule Category Free-form
UNII T5B2GI8F84

Structure

InChI Key DEKOYVOWOVJMPM-RLHIPHHXSA-N
Smiles CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2
InChI
InChI=1S/C25H25FN4O6S2/c1-37(33,34)28-17-8-9-18-19(11-17)38(35,36)29-24(27-18)21-23(31)20-14-4-5-15(10-14)22(20)30(25(21)32)12-13-2-6-16(26)7-3-13/h2-3,6-9,11,14-15,20,22,28,31H,4-5,10,12H2,1H3,(H,27,29)/t14-,15+,20+,22-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H25FN4O6S2
Molecular Weight 560.63
AlogP 2.98
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 145.24
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 38.0

Pharmacology

Mechanism of Action Action Reference
Hepatitis C virus NS5B RNA-dependent RNA polymerase inhibitor INHIBITOR PubMed Other PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus subtype 1a
18-52 - - - -
Hepatitis C virus subtype 1b
3-3 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL1076263
DrugBank DB12051
FDA SRS T5B2GI8F84
PubChem 135565932
SureChEMBL SCHEMBL390586
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