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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3545062
CHEMBL3545062
Compound Name VELPATASVIR
ChEMBL Synonyms GS-5816 | VELPATASVIR
Max Phase 4 (Approved)
Trade Names
Molecular Formula C49H54N8O8

Additional synonyms for CHEMBL3545062 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC[C@H]1C[C@H](N(C1)C(=O)[C@H](NC(=O)OC)c2ccccc2)c3nc(c[nH] ...
Download SMILES
Standard InChI InChI=1S/C49H54N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)1 ...
Download InChI
Standard InChI Key FHCUMDQMBHQXKK-CDIODLITSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL3545062

Molecule Features

CHEMBL3545062 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N 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
Hepatitis C, ChronicD019698EFO:0004220Chronic Hepatitis C infection4ClinicalTrials
FDA
FDA
InfectionD007239EFO:0000544infection1ClinicalTrials
Hepatitis CD006526EFO:0003047hepatitis C infection1ClinicalTrials

Clinical Data

ClinicalTrials.gov VELPATASVIR
The Cochrane Collaboration VELPATASVIR

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
883 882.4065 7.73 11 193.1 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 4 2 16 4 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.76 6.11 5.05 5.03 6 65 0.1

Structural Alerts

There are 3 structural alerts for CHEMBL3545062. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FHCUMDQMBHQXKK-CDIODLITSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3545062



ChEBI 133009
ChemicalBook CB62743053
DrugBank DB11613
DrugCentral 5154
FDA SRS KCU0C7RS7Z
MolPort MolPort-046-423-233 MolPort-044-561-847
Nikkaji J3.631.686A
PharmGKB PA166163415
PubChem 67683363
SureChEMBL SCHEMBL8756902 SCHEMBL19236068
ZINC ZINC000203686879

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