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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL483303
CHEMBL483303
Compound Name
ChEMBL Synonyms NSC-18749
Max Phase 0
Trade Names
Molecular Formula C17H16O5S

Additional synonyms for CHEMBL483303 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)c1ccc(\C=C\c2ccc(cc2)S(=O)(=O)O)cc1
Standard InChI InChI=1S/C17H16O5S/c1-2-22-17(18)15-9-5-13(6-10-15)3-4-14-7- ...
Download InChI
Standard InChI Key NRRCVYNRSGAPOK-ONEGZZNKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL483303

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
332.4 332.0718 3.28 5 80.67 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
-.55 - 1.74 -1.76 2 23 0.52

Structural Alerts

There are 8 structural alerts for CHEMBL483303. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NRRCVYNRSGAPOK-ONEGZZNKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL483303



BindingDB 50271700
PubChem 5473680
PubChem: Thomson Pharma 56372248
ZINC ZINC000001561848

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