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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL268439
CHEMBL268439
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H9N5O4S3

Additional synonyms for CHEMBL268439 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ccc(cc1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N
Standard InChI InChI=1S/C8H9N5O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(1 ...
Download InChI
Standard InChI Key BDLSLORLEPSOGW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL268439

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
335.4 334.9817 -0.43 4 158.13 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 3 0 9 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.55 1.03 -.08 -2.1 2 20 0.64

Structural Alerts

There are 4 structural alerts for CHEMBL268439. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BDLSLORLEPSOGW-UHFFFAOYSA-N
PubChem SID: 527137

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL268439



ACToR 3523-95-3
BindingDB 10870
Brenda 63500 3940 151963 197367
EPA CompTox Dashboard DTXSID50188721
IBM Patent System DB91BCA15754F8E9C16AB00C74EDBFE2
Nikkaji J812.421C
PubChem 134560
PubChem: Thomson Pharma 14900022
SureChEMBL SCHEMBL283024

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