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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL522161
CHEMBL522161
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H10F4N2O3

Additional synonyms for CHEMBL522161 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1cccc2C(C(=O)Nc3occ(n3)C(F)(F)F)c4ccccc4Oc12
Standard InChI InChI=1S/C18H10F4N2O3/c19-11-6-3-5-10-14(9-4-1-2-7-12(9)27-1 ...
Download InChI
Standard InChI Key LPLUZKBFQYNESD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL522161

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
378.3 378.0628 4.71 2 64.36 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.32 - 2.49 2.49 3 27 0.66

Structural Alerts

There are 2 structural alerts for CHEMBL522161. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LPLUZKBFQYNESD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL522161



BindingDB 50258185
IBM Patent System E15E234D8CB4D44988FDFA1F8DB0406C
PubChem 44573737

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