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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3317647
CHEMBL3317647
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H13N3O4S2

Additional synonyms for CHEMBL3317647 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NS(=O)(=O)c1ccc(CC\N=C\c2ccc(s2)[N+](=O)[O-])cc1
Standard InChI InChI=1S/C13H13N3O4S2/c14-22(19,20)12-4-1-10(2-5-12)7-8-15-9 ...
Download InChI
Standard InChI Key CZXJLKAGGRNRJL-OQLLNIDSSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3317647

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
339.4 339.0347 1.97 6 115.66 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.16 3.06 1.46 1.46 2 22 0.49

Structural Alerts

There are 5 structural alerts for CHEMBL3317647. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CZXJLKAGGRNRJL-OQLLNIDSSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3317647



ZINC ZINC000299825156

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