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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1229211
CHEMBL1229211
Compound Name DOLUTEGRAVIR
ChEMBL Synonyms GSK1349572 | S-349572 | GSK1349572A | Dolutegravir Sodium | Dolutegravir
Max Phase 4 (Approved)
Trade Names
Molecular Formula C20H19F2N3O5

Additional synonyms for CHEMBL1229211 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1CCO[C@H]2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)C(=C3C(=O)N ...
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Standard InChI InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27) ...
Download InChI
Standard InChI Key RHWKPHLQXYSBKR-BMIGLBTASA-N

Molecule Features

CHEMBL1229211 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 CHEMBL1229211. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL1229211

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 CHEMBL1229211. 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

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J05 - ANTIVIRALS FOR SYSTEMIC USE
J05A - DIRECT ACTING ANTIVIRALS
J05AX - Other antivirals
J05AX12 - dolutegravir

ChemSpider ChemSpider:RHWKPHLQXYSBKR-BMIGLBTASA-N
DailyMed dolutegravir sodium
Wikipedia Dolutegravir

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1229211



ChEBI 76010
DrugBank DB08930
FDA SRS DKO1W9H7M1
Guide to Pharmacology 7365
IBM Patent System DA82DCDE9C4A0CACA42840D82E053C45
MolPort MolPort-023-293-507
Nikkaji J3.008.741K
PDBe DLU
PubChem 54726191
PubChem: Drugs of the Future 123055423
PubChem: Thomson Pharma 96100998
Selleck s-gsk1349572
SureChEMBL SCHEMBL82071
ZINC ZINC58581064

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