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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL235159
CHEMBL235159
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H10F3NO

Additional synonyms for CHEMBL235159 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)c2ccc(C#N)c(c2)C(F)(F)F
Standard InChI InChI=1S/C15H10F3NO/c1-20-13-6-4-10(5-7-13)11-2-3-12(9-19)14 ...
Download InChI
Standard InChI Key STNCCUKDFSTRBR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL235159

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
277.3 277.0714 4.25 2 33.02 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.03 4.03 2 20 0.82

Structural Alerts

There are no structural alerts for CHEMBL235159

Compound Cross References

ChemSpider ChemSpider:STNCCUKDFSTRBR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL235159



BindingDB 50220383
PubChem 44434093
ZINC ZINC000028825053

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