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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2426594
CHEMBL2426594
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H19FN6O2S2

Additional synonyms for CHEMBL2426594 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOc1ccc(cc1OCCF)c2nc(CSc3nc(N)nc(N)n3)cs2
Standard InChI InChI=1S/C17H19FN6O2S2/c1-2-25-12-4-3-10(7-13(12)26-6-5-18)1 ...
Download InChI
Standard InChI Key BBKFVYOTSUWKHN-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2426594

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
422.5 422.0995 3.2 9 122.06 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 2 0 8 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4 3.25 3.25 3 28 0.5

Structural Alerts

There are 4 structural alerts for CHEMBL2426594. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BBKFVYOTSUWKHN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2426594



BindingDB 50440159
PubChem 73293029
ZINC ZINC000096283886

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