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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL23261
CHEMBL23261
Compound Name DARUSENTAN
ChEMBL Synonyms HMR-4005 | Darusentan | LU-135252
Max Phase 0
Trade Names
Molecular Formula C22H22N2O6

Additional synonyms for CHEMBL23261 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c3ccccc3)n1
Standard InChI InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20 ...
Download InChI
Standard InChI Key FEJVSJIALLTFRP-LJQANCHMSA-N

Molecule Features

CHEMBL23261 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

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 no structural alerts for CHEMBL23261

Alternate Forms of Compound in ChEMBL


CHEMBL23261

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 CHEMBL23261. 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
CHEMBL1785 Endothelin receptor ET-B Homo sapiens 1.000
CHEMBL252 Endothelin receptor ET-A Homo sapiens 1.000
CHEMBL4263 Acetolactate synthase Arabidopsis thaliana 1.000

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1785 Endothelin receptor ET-B Homo sapiens 1.000
CHEMBL252 Endothelin receptor ET-A Homo sapiens 1.000
CHEMBL4263 Acetolactate synthase Arabidopsis thaliana 1.000
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.710

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
410.4 410.1478 4.14 9 100 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 1 0 8 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.82 .41 1.46 -2.29 3 30 0.56

Compound Cross References

ChemSpider ChemSpider:FEJVSJIALLTFRP-LJQANCHMSA-N
PubChem SID: 170466416
Wikipedia Darusentan

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL23261



ACToR 171714-84-4
DrugBank DB04883
FDA SRS 33JD57L6RW
IUPHAR 3508
MolPort MolPort-006-170-017
Nikkaji J847.578D
PubChem 177236
PubChem: Drugs of the Future 12015030
PubChem: Thomson Pharma 14928792 14904202
SureChEMBL SCHEMBL795084

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