LEDIPASVIR

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Synonyms
Status
Molecule Category Free-form
UNII 013TE6E4WV
EPA CompTox DTXSID90154829

Structure

InChI Key VRTWBAAJJOHBQU-KMWAZVGDSA-N
Smiles COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1nc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5[nH]c([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)ccc2-3)c[nH]1)C(C)C
InChI
InChI=1S/C49H54F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63)/t29-,30+,38-,39-,40-,41-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H54F2N8O6
Molecular Weight 889.02
AlogP 8.61
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 174.64
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 65.0

Pharmacology

Mechanism of Action Action Reference
Nonstructural protein 5A inhibitor INHIBITOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Unclassified protein
0.004-943 21-41 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Hepatitis C virus (isolate Con1)
0.004-0.027 - - - -
Hepatitis C virus (isolate H77)
0.031-0.21 - - - -
Hepatitis C virus subtype 1a
0.031-169 - - - -
Hepatitis C virus subtype 1b
0.004-7.2 - - - -
Hepatitis C virus subtype 2a
21-249 21 - - -
Hepatitis C virus subtype 2b
211-943 - - - -
Hepatitis C virus subtype 3a
168 41 - - -
Hepatitis C virus subtype 4a
0.39 - - - -
Hepatitis C virus subtype 5a
0.15 - - - -
Hepatitis C virus subtype 6a
1.1 - - - -
Hepatitis C virus subtype 6e
264 - - - -

Related Entries

Cross References

Resources Reference
ChEBI 85089
ChEMBL CHEMBL2374220
DrugBank DB09027
DrugCentral 4899
FDA SRS 013TE6E4WV
Guide to Pharmacology 11271
PharmGKB PA166128166
PubChem 67505836
SureChEMBL SCHEMBL2706494
ZINC ZINC000150338819
CONTENTS