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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL217061
CHEMBL217061
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C24H24F3N3O

Additional synonyms for CHEMBL217061 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCc1cc(NCC)c2cc(NC(=O)\C=C\c3ccc(cc3)C(F)(F)F)ccc2n1
Standard InChI InChI=1S/C24H24F3N3O/c1-3-5-18-15-22(28-4-2)20-14-19(11-12-2 ...
Download InChI
Standard InChI Key JXYWPRQUTYZSHK-MDWZMJQESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL217061

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
427.5 427.1871 6.29 7 54.02 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 1 4 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.83 8.97 6.08 4.71 3 31 0.44

Structural Alerts

There are 4 structural alerts for CHEMBL217061. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JXYWPRQUTYZSHK-MDWZMJQESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL217061



BindingDB 50193650
PubChem 44417999
SureChEMBL SCHEMBL6203219
ZINC ZINC000036351895

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