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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL293646
CHEMBL293646
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H11F3N2O3

Additional synonyms for CHEMBL293646 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ccc(cc1F)C2=CC(=O)c3c(N)c(F)c(CO)c(F)c3O2
Standard InChI InChI=1S/C16H11F3N2O3/c17-8-3-6(1-2-9(8)20)11-4-10(23)12-15( ...
Download InChI
Standard InChI Key PLLQRBXKCHPJQL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL293646

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
336.3 336.0722 1.66 2 98.57 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 5 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.89 3.61 1.56 1.56 2 24 0.73

Structural Alerts

There are 5 structural alerts for CHEMBL293646. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PLLQRBXKCHPJQL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL293646



IBM Patent System FE6C1A31E4B164F783F11C746F1DB0F0
Nikkaji J984.447C
PubChem 10735574
PubChem: Thomson Pharma 15771749
SureChEMBL SCHEMBL6426760
ZINC ZINC000000019626

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