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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL254316
CHEMBL254316
Compound Name RALTEGRAVIR
ChEMBL Synonyms RALTEGRAVIR | ISENTRESS HD | MK-0518 | ISENTRESS | RALTEGRAVIR POTASSIUM
Max Phase 4 (Approved)
Trade Names ISENTRESS | ISENTRESS HD
Molecular Formula C20H21FN6O5

Additional synonyms for CHEMBL254316 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)C(=C(N=C1C(C)(C)NC(=O)c2oc(C)nn2)C(=O)NCc3ccc(F)cc3) ...
Download SMILES
Standard InChI InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19 ...
Download InChI
Standard InChI Key CZFFBEXEKNGXKS-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL254316

Molecule Features

CHEMBL254316 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:Y Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Acquired Immunodeficiency SyndromeD000163EFO:0000765AIDS3ClinicalTrials
HIV InfectionsD015658EFO:0000180HIV-1 infection3ClinicalTrials
HIV InfectionsD015658EFO:0000764HIV infection4ClinicalTrials
DailyMed
DailyMed
DailyMed
DailyMed
ClinicalTrials
Virus DiseasesD014777EFO:0000763viral disease4ATC
InfectionD007239EFO:0000544infection3ClinicalTrials
Multiple Sclerosis, Relapsing-RemittingD020529EFO:0003929relapsing-remitting multiple sclerosis2ClinicalTrials
Hepatitis CD006526EFO:0003047hepatitis C infection1ClinicalTrials
Amyotrophic Lateral SclerosisD000690EFO:0000253amyotrophic lateral sclerosis1ClinicalTrials
HTLV-I InfectionsD015490EFO:0007316Human T-lymphotropic virus 1 infectious disease2ClinicalTrials
Head and Neck NeoplasmsD006258EFO:0006859head and neck malignant neoplasia0ClinicalTrials
Leukemia, Biphenotypic, AcuteD015456EFO:0000209T-cell acute lymphoblastic leukemia1ClinicalTrials

Clinical Data

ClinicalTrials.gov RALTEGRAVIR
The Cochrane Collaboration RALTEGRAVIR

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 CHEMBL254316. 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
CHEMBL2366505 Integrase Human immunodeficiency virus 1 1.000
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 1.000

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 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
444.4 444.1557 0.91 6 152.24 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 3 0 11 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.5 .42 2.71 -.09 3 32 0.51

Structural Alerts

There are 1 structural alerts for CHEMBL254316. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J05 - ANTIVIRALS FOR SYSTEMIC USE
J05A - DIRECT ACTING ANTIVIRALS
J05AX - Other antivirals
J05AX08 - raltegravir

ChemSpider ChemSpider:CZFFBEXEKNGXKS-UHFFFAOYSA-N
DailyMed raltegravir potassium
PubChem SID: 124896574 SID: 170466888
Wikipedia Raltegravir

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL254316



BindingDB 25351
Brenda 41559
ChemicalBook CB61456530
DrugBank DB06817
DrugCentral 2352
eMolecules 32278017
EPA CompTox Dashboard DTXSID2048660
FDA SRS 22VKV8053U
IBM Patent System BFF9D8733711552BB8EA93E9DEAA993D
LINCS LSM-5233
Mcule MCULE-4916399246
MolPort MolPort-003-987-726
Nikkaji J2.509.696G
PDBe RLT
PubChem 54671008
PubChem: Thomson Pharma 16707449
Selleck Raltegravir-(MK-0518)
SureChEMBL SCHEMBL51817
ZINC ZINC000013831130

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