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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL590699
CHEMBL590699
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H17NO3S

Additional synonyms for CHEMBL590699 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(C)cc(Oc2ccc(CC3SC(=O)NC3=O)cc2)c1
Standard InChI InChI=1S/C18H17NO3S/c1-11-7-12(2)9-15(8-11)22-14-5-3-13(4-6- ...
Download InChI
Standard InChI Key DSECPCWCNQBQNK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL590699

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
327.4 327.0929 3.99 4 55.4 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.34 - 5.5 4.45 2 23 0.92

Structural Alerts

There are 2 structural alerts for CHEMBL590699. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DSECPCWCNQBQNK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL590699



PubChem 46231488

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