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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3545059
CHEMBL3545059
Compound Name ALISKIREN FUMARATE
ChEMBL Synonyms ALISKIREN HEMIFUMARATE | TEKTURNA | SPP100 | ALISKIREN FUMARATE
Max Phase 4 (Approved)
Trade Names TEKTURNA
Molecular Formula C64H110N6O16

Additional synonyms for CHEMBL3545059 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC( ...
Download SMILES
Standard InChI InChI=1S/2C30H53N3O6.C4H4O4/c2*1-19(2)22(14-21-10-11-26(38-8 ...
Download InChI
Standard InChI Key KLRSDBSKUSSCGU-KRQUFFFQSA-N

Sources

  • FDA Approval Packages
  • HeCaToS Compounds
  • Orange Book
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL3545059

Molecule Features

CHEMBL3545059 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:Y 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
Renin inhibitor Renin DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HypertensionD006973EFO:0000537hypertension4ClinicalTrials
ClinicalTrials
DailyMed
DailyMed
DailyMed

Clinical Data

ClinicalTrials.gov ALISKIREN FUMARATE
The Cochrane Collaboration ALISKIREN FUMARATE

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 CHEMBL3545059. 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
CHEMBL286 Renin Homo sapiens 1.000
CHEMBL2046264 Renin Macaca fascicularis 1.000
CHEMBL6056 Renin Callithrix jacchus 1.000

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL286 Renin Homo sapiens 1.000
CHEMBL2046264 Renin Macaca fascicularis 1.000
CHEMBL6056 Renin Callithrix jacchus 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
551.8 551.3934 3.29 19 146.13 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 4 1 9 6 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.54 9.78 2.79 .12 1 39 0.19

Structural Alerts

There are 4 structural alerts for CHEMBL3545059. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KLRSDBSKUSSCGU-KRQUFFFQSA-N
DailyMed aliskiren hemifumarate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3545059



ACToR 173334-58-2
ChEBI 53777
FDA SRS C8A0P8G029
MolPort MolPort-008-155-823
PubChem 6918427
PubChem: Drugs of the Future 12015239
PubChem: Thomson Pharma 16385461
Selleck Aliskiren-hemifumarate
SureChEMBL SCHEMBL187762

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