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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL598614
CHEMBL598614
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H25ClF2N2O

Additional synonyms for CHEMBL598614 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)c3cccc(F)c3
Standard InChI InChI=1S/C20H24F2N2O.ClH/c1-20(2)12-24(19-15(20)8-5-9-16(19) ...
Download InChI
Standard InChI Key QZVQFWATMTZJGK-URBRKQAFSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL598614

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
346.4 346.1857 3.38 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
13.7 9.02 3.29 1.56 2 25 0.87

Structural Alerts

There are no structural alerts for CHEMBL598614

Compound Cross References

ChemSpider ChemSpider:QZVQFWATMTZJGK-URBRKQAFSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL598614



PubChem 45140369
PubChem: Thomson Pharma 92390306
SureChEMBL SCHEMBL4086802

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