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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL591928
CHEMBL591928
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H26ClFN2O

Additional synonyms for CHEMBL591928 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.CNC[C@@H](O)[C@@H](N1CC(C)(C)c2cccc(F)c12)c3ccccc3
Standard InChI InChI=1S/C20H25FN2O.ClH/c1-20(2)13-23(19-15(20)10-7-11-16(19 ...
Download InChI
Standard InChI Key YZJOPQCWTRXOHP-URBRKQAFSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL591928

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
328.4 328.1951 3.57 5 35.5 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.78 9.07 3.52 1.75 2 24 0.88

Structural Alerts

There are no structural alerts for CHEMBL591928

Compound Cross References

ChemSpider ChemSpider:YZJOPQCWTRXOHP-URBRKQAFSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL591928



PubChem 45140179
PubChem: Thomson Pharma 92390116
SureChEMBL SCHEMBL4079983

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