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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL521441
CHEMBL521441
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H17FN6O

Additional synonyms for CHEMBL521441 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(=O)Nc1nc(c2ccc(F)c(C)n2)c([nH]1)c3ccc4nccnc4c3
Standard InChI InChI=1S/C20H17FN6O/c1-3-17(28)25-20-26-18(12-4-6-14-16(10-1 ...
Download InChI
Standard InChI Key DOKAGOPQYHILMX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL521441

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
376.4 376.1448 3.88 4 96.45 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.02 2.26 1.68 1.59 4 28 0.56

Structural Alerts

There are no structural alerts for CHEMBL521441

Compound Cross References

ChemSpider ChemSpider:DOKAGOPQYHILMX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL521441



BindingDB 50255230
PubChem 44570787
ZINC ZINC000040412864

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