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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL424518
CHEMBL424518
Compound Name SULFINALOL
ChEMBL Synonyms SULFINALOL | SULFINALOL HYDROCHLORIDE | WIN 40808-7
Max Phase 0
Trade Names
Molecular Formula C20H27NO4S

Additional synonyms for CHEMBL424518 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(CCC(C)NCC(O)c2ccc(O)c(c2)[S+](C)[O-])cc1
Standard InChI InChI=1S/C20H27NO4S/c1-14(4-5-15-6-9-17(25-2)10-7-15)21-13-1 ...
Download InChI
Standard InChI Key PAQZZCOZHPGCFW-UHFFFAOYSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL424518

Molecule Features

CHEMBL424518 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov SULFINALOL
The Cochrane Collaboration SULFINALOL

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 CHEMBL424518. 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
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.996
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.956
CHEMBL4400 Beta-3 adrenergic receptor Canis lupus familiaris 0.920
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.500



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.999
CHEMBL4358 Arachidonate 15-lipoxygenase Oryctolagus cuniculus 0.996
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.991
CHEMBL4400 Beta-3 adrenergic receptor Canis lupus familiaris 0.881
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 0.866

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
377.5 377.1661 2.78 9 78.79 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.43 9.18 1.11 -.83 2 26 0.63

Structural Alerts

There are 6 structural alerts for CHEMBL424518. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PAQZZCOZHPGCFW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL424518



ACToR 66264-77-5
ChEBI 135585
DrugCentral 3568
Nikkaji J20.084K
PubChem 44439
SureChEMBL SCHEMBL78008

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