LEDIPASVIR

Search structure
Synonyms:
Status: Approved (2014)
Entry Type: Small molecule
Molecule Category: Parent
UNII: 013TE6E4WV

Structure
InChI Key VRTWBAAJJOHBQU-KMWAZVGDSA-N
Smile 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

Action Mechanism of Action Reference
INHIBITOR Nonstructural protein 5A inhibitor FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Unclassified protein
0-943 21-41 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Infections 3 D007239 ClinicalTrials
Severe Acute Respiratory Syndrome 3 D045169 ClinicalTrials
Lymphoma 2 D008223 ClinicalTrials
Hepatitis B, Chronic 2 D019694 ClinicalTrials

Related Entries

MCS

Scaffolds

Mixture

Cross References

Resources Reference
CAS NUMBER 1256388-51-8
ChEBI 85089
ChEMBL CHEMBL2374220
DrugBank DB09027
DrugCentral 4899
EPA CompTox DTXSID90154829
FDA SRS 013TE6E4WV
Guide to Pharmacology 11271
PharmGKB PA166128166
PubChem 67505836
SureChEMBL SCHEMBL2706494
ZINC ZINC000150338819
CONTENTS