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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL550259
CHEMBL550259
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H15ClO3S

Additional synonyms for CHEMBL550259 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CSC(CC(=O)c1ccc(Cl)cc1)c2ccccc2
Standard InChI InChI=1S/C17H15ClO3S/c18-14-8-6-12(7-9-14)15(19)10-16(22-11- ...
Download InChI
Standard InChI Key GKJHKTABFYRMPR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL550259

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
334.8 334.043 4.47 7 54.37 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.65 - 3.56 .11 2 22 0.76

Structural Alerts

There are 2 structural alerts for CHEMBL550259. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GKJHKTABFYRMPR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL550259



BindingDB 50321382
eMolecules 5776298
EPA CompTox Dashboard DTXSID80369521
IBM Patent System A4C196BA13577022C44252633C602211
Mcule MCULE-5261883588
MolPort MolPort-002-915-221
Nikkaji J3.210.983G
PubChem 2728593
PubChem: Thomson Pharma 49630905
SureChEMBL SCHEMBL2550325

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