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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2098453
CHEMBL2098453
Compound Name
ChEMBL Synonyms GSK1583058A
Max Phase 0
Trade Names
Molecular Formula C16H12FN3O2S

Additional synonyms for CHEMBL2098453 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CSc1ccc(cc1)c2oc(NC(=O)c3cccc(F)c3)nn2
Standard InChI InChI=1S/C16H12FN3O2S/c1-23-13-7-5-10(6-8-13)15-19-20-16(22- ...
Download InChI
Standard InChI Key DWGVGVFMKIYKSD-UHFFFAOYSA-N

Sources

  • GSK Tuberculosis Screening

Alternate Forms of Compound in ChEMBL


CHEMBL2098453

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
329.4 329.0634 3.85 4 68.02 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.08 - 4.41 4.41 3 23 0.74

Structural Alerts

There are no structural alerts for CHEMBL2098453

Compound Cross References

ChemSpider ChemSpider:DWGVGVFMKIYKSD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2098453



eMolecules 5587287
Mcule MCULE-9848540589
PubChem 7578057
ZINC ZINC000005240334

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