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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3671683
CHEMBL3671683
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H13F3O2

Additional synonyms for CHEMBL3671683 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC1(c2ccccc2c3ccc(cc13)C(=O)c4ccccc4)C(F)(F)F
Standard InChI InChI=1S/C21H13F3O2/c22-21(23,24)20(26)17-9-5-4-8-15(17)16-1 ...
Download InChI
Standard InChI Key BCESKXHCRYSDTM-UHFFFAOYSA-N

Sources

  • BindingDB Database

Alternate Forms of Compound in ChEMBL


CHEMBL3671683

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
354.3 354.0868 4.7 2 37.3 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.53 - 4.26 4.26 3 26 0.68

Structural Alerts

There are 2 structural alerts for CHEMBL3671683. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BCESKXHCRYSDTM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3671683



IBM Patent System 25C18935E8C7906711E551F6E93796E8
PubChem 59492749
SureChEMBL SCHEMBL13128061

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