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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2374220
CHEMBL2374220
Compound Name LEDIPASVIR
ChEMBL Synonyms LEDIPASVIR | GS-5885
Max Phase 4 (Approved)
Trade Names
Molecular Formula C49H54F2N8O6

Additional synonyms for CHEMBL2374220 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CC2(CC2)C[C@H]1c3nc(c[nH]3)c4ccc ...
Download SMILES
Standard InChI InChI=1S/C49H54F2N8O6/c1-24(2)39(56-46(62)64-5)44(60)58-23-4 ...
Download InChI
Standard InChI Key VRTWBAAJJOHBQU-KMWAZVGDSA-N

Sources

  • Orange Book
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2374220

Molecule Features

CHEMBL2374220 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:Y Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Nonstructural protein 5A inhibitor Nonstructural protein 5A FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
InfectionD007239EFO:0000544infection3ClinicalTrials
Hepatitis CD006526EFO:0003047hepatitis C infection4ClinicalTrials
DailyMed
DailyMed
Hepatitis B, ChronicD019694EFO:0004197hepatitis B infection2ClinicalTrials
LymphomaD008223EFO:0000574lymphoma2ClinicalTrials
Hepatitis C, ChronicD019698EFO:0004220Chronic Hepatitis C infection4ClinicalTrials
DailyMed
DailyMed

Clinical Data

ClinicalTrials.gov LEDIPASVIR
The Cochrane Collaboration LEDIPASVIR

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
889 888.4134 8.61 10 174.64 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 4 2 14 4 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.23 5.49 4.8 4.8 5 65 0.11

Structural Alerts

There are 2 structural alerts for CHEMBL2374220. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VRTWBAAJJOHBQU-KMWAZVGDSA-N
DailyMed ledipasvir

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2374220



ChEBI 85089
ChemicalBook CB52666650
DrugBank DB09027
DrugCentral 4899
EPA CompTox Dashboard DTXSID90154829
FDA SRS 013TE6E4WV
IBM Patent System F37BA6C49B33755564360B013D171953
LINCS LSM-45925
MolPort MolPort-039-138-665
Nikkaji J3.451.453D
PharmGKB PA166128166
PubChem 67505836
SureChEMBL SCHEMBL2706494
ZINC ZINC000150338819

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/VRTWBAAJJOHBQU-KMWAZVGDSA-N spacer
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