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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2426597
CHEMBL2426597
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H17FN6O2S2

Additional synonyms for CHEMBL2426597 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(OCCF)cc1c2nc(CSc3nc(N)nc(N)n3)cs2
Standard InChI InChI=1S/C16H17FN6O2S2/c1-24-12-3-2-10(25-5-4-17)6-11(12)13- ...
Download InChI
Standard InChI Key YQQYHVCCFDLDIQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2426597

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
408.5 408.0838 3.1 8 175.6 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 2 0 8 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.01 3.31 3.31 3 27 0.53

Structural Alerts

There are 4 structural alerts for CHEMBL2426597. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YQQYHVCCFDLDIQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2426597



BindingDB 50440156
PubChem 73293190
SureChEMBL SCHEMBL19032936
ZINC ZINC000096283883

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