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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL225199
CHEMBL225199
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H18FN3O2

Additional synonyms for CHEMBL225199 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOc1cc2ncnc(Nc3ccccc3F)c2cc1OCC
Standard InChI InChI=1S/C18H18FN3O2/c1-3-23-16-9-12-15(10-17(16)24-4-2)20-1 ...
Download InChI
Standard InChI Key CNWPQOSFYJXVLE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL225199

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
327.4 327.1383 4.35 6 56.27 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.6 3.92 3.91 3 24 0.73

Structural Alerts

There are no structural alerts for CHEMBL225199

Compound Cross References

ChemSpider ChemSpider:CNWPQOSFYJXVLE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL225199



BindingDB 50370938
PubChem 11552309
ZINC ZINC000013676224

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