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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2180533
CHEMBL2180533
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H27FN2O2

Additional synonyms for CHEMBL2180533 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)C(NC(=O)c1ccccc1)C(=O)N2CCC(CC2)c3ccc(F)cc3
Standard InChI InChI=1S/C23H27FN2O2/c1-16(2)21(25-22(27)19-6-4-3-5-7-19)23( ...
Download InChI
Standard InChI Key KSPBYVNPXUIKTK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2180533

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
382.5 382.2057 4.04 5 49.41 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.64 - 4.41 4.41 2 28 0.85

Structural Alerts

There are no structural alerts for CHEMBL2180533

Compound Cross References

ChemSpider ChemSpider:KSPBYVNPXUIKTK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2180533



BindingDB 50399264
IBM Patent System CFA874AE94AB803C2DA9EFFC4545BDEE
PubChem 57889002
PubChem: Thomson Pharma 163503805
SureChEMBL SCHEMBL2159617

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