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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL57567
CHEMBL57567
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H23FN2O

Additional synonyms for CHEMBL57567 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cccc2CN(CCCc3c[nH]c4ccc(F)cc34)CCc12
Standard InChI InChI=1S/C21H23FN2O/c1-25-21-6-2-4-16-14-24(11-9-18(16)21)10 ...
Download InChI
Standard InChI Key HKMJCOCCPVLYPB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL57567

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
338.4 338.1794 4.31 5 28.26 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.43 3.34 2.25 3 25 0.75

Structural Alerts

There are no structural alerts for CHEMBL57567

Compound Cross References

ChemSpider ChemSpider:HKMJCOCCPVLYPB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL57567



BindingDB 50102012
IBM Patent System 93773637BD49E00F521BB51632A20138
Nikkaji J1.547.532C
PubChem 9840814
PubChem: Thomson Pharma 14802275
SureChEMBL SCHEMBL7469932
ZINC ZINC000029545694

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