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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1213165
CHEMBL1213165
Compound Name DOLUTEGRAVIR SODIUM
ChEMBL Synonyms GSK1349572 | GSK1349572A | Dolutegravir Sodium
Max Phase 4 (Approved)
Trade Names
Molecular Formula C20H18F2N3NaO5

Additional synonyms for CHEMBL1213165 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)C(=C3 ...
Download SMILES
Standard InChI InChI=1S/C20H19F2N3O5.Na/c1-10-4-5-30-15-9-24-8-13(17(26)18( ...
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Standard InChI Key UGWJRRXTMKRYNK-VSLILLSYSA-M

Mechanism of Action

Mechanism of Action ChEMBL Target References
Human immunodeficiency virus type 1 integrase inhibitor Human immunodeficiency virus type 1 integrase DailyMed PubMed

Molecule Features

CHEMBL1213165 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are 3 structural alerts for CHEMBL1213165. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL1213165

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1213165. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 1.000
CHEMBL2366505 Integrase Human immunodeficiency virus 1 0.999

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2366505 Integrase Human immunodeficiency virus 1 1.000
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.998

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
419.4 419.1293 0.3 3 99.18 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-1.12 3.8 -1.13 -4.62 1 30 0.68

Compound Cross References

ChemSpider ChemSpider:UGWJRRXTMKRYNK-VSLILLSYSA-M
DailyMed dolutegravir sodium
Wikipedia Dolutegravir

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1213165



ChEBI 76007
FDA SRS 1Q1V9V5WYQ
Nikkaji J3.361.294J
PubChem 46216142
PubChem: Thomson Pharma 96070503

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/UGWJRRXTMKRYNK-VSLILLSYSA-M spacer
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