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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL498228
CHEMBL498228
Compound Name
ChEMBL Synonyms A-423579
Max Phase 0
Trade Names
Molecular Formula C22H25F2N3O

Additional synonyms for CHEMBL498228 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)[C@@H]1CCN(CCCOc2c(F)cc(cc2F)c3ccc(cc3)C#N)C1
Standard InChI InChI=1S/C22H25F2N3O/c1-26(2)19-8-10-27(15-19)9-3-11-28-22-2 ...
Download InChI
Standard InChI Key DJXFZKXYKKBTDR-LJQANCHMSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL498228

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
385.5 385.1966 3.87 7 39.5 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.2 3.4 1.61 2 28 0.68

Structural Alerts

There are 1 structural alerts for CHEMBL498228. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DJXFZKXYKKBTDR-LJQANCHMSA-N
Wikipedia A-423,579

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL498228



BindingDB 50268815
IBM Patent System EFA1FA87E87A3D8F3BE21EF4C62D5C05
PubChem 11349657
PubChem: Thomson Pharma 16441269
SureChEMBL SCHEMBL6848974

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