LOMIBUVIR

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Synonyms
Status
Molecule Category Free-form
UNII 37L2LF4A2D

Structure

InChI Key WPMJNLCLKAKMLA-VVPTUSLJSA-N
Smiles CC(C)(C)C#Cc1cc(N(C(=O)[C@H]2CC[C@H](C)CC2)[C@H]2CC[C@H](O)CC2)c(C(=O)O)s1
InChI
InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)/t16-,17-,18-,19-

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H35NO4S
Molecular Weight 445.63
AlogP 5.31
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 77.84
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
Hepatitis C virus NS5B RNA-dependent RNA polymerase negative allosteric modulator NEGATIVE ALLOSTERIC MODULATOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
30-320 - - - -
Unclassified protein
7-66 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus (isolate Con1)
6 - - - -
Hepatitis C virus (isolate H77)
2.8-13 - - - -
Hepatitis C virus subtype 1a
15-320 - - - -
Hepatitis C virus subtype 1b
7-66 - - - -

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL3039503
DrugBank DB11954
FDA SRS 37L2LF4A2D
SureChEMBL SCHEMBL134631
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