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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1086317
CHEMBL1086317
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C24H25F3N4O3

Additional synonyms for CHEMBL1086317 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cn1nccc1c2cc(NC(=O)c3cccc(c3)C(F)(F)F)ccc2OCCN4CCOCC4
Standard InChI InChI=1S/C24H25F3N4O3/c1-30-21(7-8-28-30)20-16-19(5-6-22(20) ...
Download InChI
Standard InChI Key LJEPLYOCNVFFJU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1086317

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
474.5 474.1879 4.07 7 68.62 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.41 6.38 2.48 2.44 3 34 0.56

Structural Alerts

There are no structural alerts for CHEMBL1086317

Compound Cross References

ChemSpider ChemSpider:LJEPLYOCNVFFJU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1086317



BindingDB 50319421
IBM Patent System 7049ABF62D102993ED3C0457596FE477
PubChem 46833075
PubChem: Thomson Pharma 99210964
SureChEMBL SCHEMBL1165831
ZINC ZINC000049051677

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