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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2098146
CHEMBL2098146
Compound Name
ChEMBL Synonyms GSK825286A
Max Phase 0
Trade Names
Molecular Formula C16H13N3OS2

Additional synonyms for CHEMBL2098146 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(CSc1ccccc1)Nc2nc(cs2)c3ccccn3
Standard InChI InChI=1S/C16H13N3OS2/c20-15(11-21-12-6-2-1-3-7-12)19-16-18-1 ...
Download InChI
Standard InChI Key FEKFKURUDDXFPS-UHFFFAOYSA-N

Sources

  • GSK Tuberculosis Screening

Alternate Forms of Compound in ChEMBL


CHEMBL2098146

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
327.4 327.05 3.94 5 54.88 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.75 .89 3.64 3.52 3 22 0.72

Structural Alerts

There are 1 structural alerts for CHEMBL2098146. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FEKFKURUDDXFPS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2098146



eMolecules 2701951
Mcule MCULE-7454724789
MolPort MolPort-004-065-499
PubChem 2443231
ZINC ZINC000006508467

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