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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1171125
CHEMBL1171125
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H19NO4S

Additional synonyms for CHEMBL1171125 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(SC2CCc3ccccc3N(CC(=O)O)C2=O)cc1
Standard InChI InChI=1S/C19H19NO4S/c1-24-14-7-9-15(10-8-14)25-17-11-6-13-4- ...
Download InChI
Standard InChI Key DKNGJBYTIKXWCZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1171125

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
357.4 357.1035 3.22 5 66.84 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.73 - 4.18 .61 2 25 0.89

Structural Alerts

There are no structural alerts for CHEMBL1171125

Compound Cross References

ChemSpider ChemSpider:DKNGJBYTIKXWCZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1171125



BindingDB 50321378
PubChem 49798540

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