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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL247606
CHEMBL247606
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H13F4N5O2S

Additional synonyms for CHEMBL247606 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1c(OC(F)(F)F)cccc1c2csc(NC(=O)c3ccc(Nc4ccncn4)cc3)n2
Standard InChI InChI=1S/C21H13F4N5O2S/c22-18-14(2-1-3-16(18)32-21(23,24)25) ...
Download InChI
Standard InChI Key OYFQARLFQPKSIY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL247606

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
475.4 475.0726 6.19 7 117.27 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 1 7 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.08 4.53 6.32 5.8 4 33 0.31

Structural Alerts

There are 2 structural alerts for CHEMBL247606. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OYFQARLFQPKSIY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL247606



BindingDB 50219625
IBM Patent System 8EEAA9614F66CF86F28E8D8B0A8151C3
PubChem 11684325
PubChem: Thomson Pharma 16788505
SureChEMBL SCHEMBL4873813
ZINC ZINC000028952577

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