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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL285527
CHEMBL285527
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H13NO3S

Additional synonyms for CHEMBL285527 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OS(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12
Standard InChI InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(1 ...
Download InChI
Standard InChI Key FWEOQOXTVHGIFQ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL285527

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
299.3 299.0616 3.62 3 74.78 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
.19 - 1.81 -1.69 3 21 0.72

Structural Alerts

There are 4 structural alerts for CHEMBL285527. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FWEOQOXTVHGIFQ-UHFFFAOYSA-N
PubChem SID: 124896729 SID: 47193709
Wikipedia 8-Anilinonaphthalene-1-sulfonic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL285527



ACToR 82-76-8 54784-66-6
BindingDB 50126831 60927
Brenda 60528 42895 165836 12404 138736 27731 51472
ChEBI 39708
DrugBank DB04474
eMolecules 481490
EPA CompTox Dashboard DTXSID7058882
FDA SRS 630I4V6051
Human Metabolome Database HMDB0061854
IBM Patent System F5513A45B681098B246D93C21074FDE4
KEGG Ligand C11326
Mcule MCULE-5203091991
MolPort MolPort-001-792-040
Nikkaji J4.618C
NMRShiftDB 20208017
PDBe 2AN
PubChem 1369
PubChem: Thomson Pharma 14849498
SureChEMBL SCHEMBL43158
ZINC ZINC000001532216

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