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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL50091
CHEMBL50091
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H18F3N3O4S

Additional synonyms for CHEMBL50091 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NS(=O)(=O)c1ccccc1c2ccc(NC(=O)C3CC(=NO3)c4cccc(c4)C(F)(F)F)c ...
Download SMILES
Standard InChI InChI=1S/C23H18F3N3O4S/c24-23(25,26)16-5-3-4-15(12-16)19-13- ...
Download InChI
Standard InChI Key PPJMRHGWBDKEIS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL50091

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
489.5 489.097 3.55 6 119.22 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10 - 3.11 3.11 3 34 0.55

Structural Alerts

There are no structural alerts for CHEMBL50091

Compound Cross References

ChemSpider ChemSpider:PPJMRHGWBDKEIS-UHFFFAOYSA-N
Wikipedia S-Nitrosoglutathione

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL50091



BindingDB 50127906
PubChem 44295714

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