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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL201286
CHEMBL201286
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H21NO2S

Additional synonyms for CHEMBL201286 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CCOC(=O)c1[nH]c2ccccc2c1Sc3ccccc3
Standard InChI InChI=1S/C20H21NO2S/c1-14(2)12-13-23-20(22)18-19(24-15-8-4-3 ...
Download InChI
Standard InChI Key JRIUHORRZZNSJV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL201286

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
339.5 339.1293 5.52 6 42.09 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 1 3 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.99 - 5.37 5.37 3 24 0.6

Structural Alerts

There are 2 structural alerts for CHEMBL201286. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JRIUHORRZZNSJV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL201286



PubChem 44406954
SureChEMBL SCHEMBL5813513
ZINC ZINC000013680291

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