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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3314821
CHEMBL3314821
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H10FN5O2

Additional synonyms for CHEMBL3314821 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1cncc(Oc2cncc(NC(=O)c3cccc(c3)C#N)n2)c1
Standard InChI InChI=1S/C17H10FN5O2/c18-13-5-14(8-20-7-13)25-16-10-21-9-15( ...
Download InChI
Standard InChI Key SEVIBUIIOBLDQM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3314821

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
335.3 335.0819 2.93 4 100.79 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.77 1.28 2.32 2.32 3 25 0.79

Structural Alerts

There are no structural alerts for CHEMBL3314821

Compound Cross References

ChemSpider ChemSpider:SEVIBUIIOBLDQM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3314821



BindingDB 50047907
PubChem 118707798
ZINC ZINC000299826732

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