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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2023898
CHEMBL2023898
Compound Name DACLATASVIR
ChEMBL Synonyms BMS-790052-05 | DACLATASVIR DIHYDROCHLORIDE | DAKLINZA | DACLATASVIR | BMS-790052
Max Phase 4 (Approved)
Trade Names DAKLINZA
Molecular Formula C40H50N8O6

Additional synonyms for CHEMBL2023898 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c2ncc([nH]2)c3ccc(cc3)c ...
Download SMILES
Standard InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9 ...
Download InChI
Standard InChI Key FKRSSPOQAMALKA-CUPIEXAXSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Orange Book
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2023898

Molecule Features

CHEMBL2023898 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:Y Availability Type:Prescription-only

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Hepatitis B, ChronicD019694EFO:0004197hepatitis B infection2ClinicalTrials
Hepatitis CD006526EFO:0003047hepatitis C infection3ClinicalTrials
Hepatitis C, ChronicD019698EFO:0004220Chronic Hepatitis C infection4DailyMed
ClinicalTrials
InfectionD007239EFO:0000544infection2ClinicalTrials

Clinical Data

ClinicalTrials.gov DACLATASVIR
The Cochrane Collaboration DACLATASVIR

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
738.9 738.3853 6.22 11 174.64 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
10.92 6.57 2.51 2.48 4 54 0.14

Structural Alerts

There are 2 structural alerts for CHEMBL2023898. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J05 - ANTIVIRALS FOR SYSTEMIC USE
J05A - DIRECT ACTING ANTIVIRALS
J05AP - Antivirals for treatment of HCV infections
J05AP07 - daclatasvir

ChemSpider ChemSpider:FKRSSPOQAMALKA-CUPIEXAXSA-N
DailyMed daclatasvir dihydrochloride
Wikipedia Daclatasvir

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2023898



BindingDB 50387084
ChEBI 82977
ChemicalBook CB52515028
DrugBank DB09102
DrugCentral 4875
eMolecules 32176628
FDA SRS LI2427F9CI
IBM Patent System A87D331B45AF4F969AFD25A2EFE365FE
MolPort MolPort-027-720-848 MolPort-016-633-220
Nikkaji J2.827.385A
PharmGKB PA166128167
PubChem 25154714
PubChem: Thomson Pharma 57269885
Selleck BMS-790052
SureChEMBL SCHEMBL17897804 SCHEMBL2756027
ZINC ZINC000068204830

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