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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL517068
CHEMBL517068
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H14FN7O

Additional synonyms for CHEMBL517068 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)Nc1nc(c2ccc(F)c(C)n2)c([nH]1)c3ccc4ncnn4c3
Standard InChI InChI=1S/C17H14FN7O/c1-9-12(18)4-5-13(21-9)16-15(23-17(24-16 ...
Download InChI
Standard InChI Key CLWJRULKTFGNLL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL517068

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
351.4 351.1244 2.59 3 100.86 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.92 1.84 -.36 -.95 4 26 0.59

Structural Alerts

There are no structural alerts for CHEMBL517068

Compound Cross References

ChemSpider ChemSpider:CLWJRULKTFGNLL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL517068



BindingDB 50255228
PubChem 44570785
ZINC ZINC000040935333

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