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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL215013
CHEMBL215013
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H20N2O3

Additional synonyms for CHEMBL215013 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1c(C#N)c(c2ccc(cc2)c3ccccc3OC)c(C(=O)O)n1C
Standard InChI InChI=1S/C22H20N2O3/c1-4-18-17(13-23)20(21(22(25)26)24(18)2) ...
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Standard InChI Key BIFLCTAYAWDBGO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL215013

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
360.4 360.1474 4.5 5 75.25 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.87 - 4.89 1.89 3 27 0.73

Structural Alerts

There are no structural alerts for CHEMBL215013

Compound Cross References

ChemSpider ChemSpider:BIFLCTAYAWDBGO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL215013



BindingDB 50191958
PubChem 44416834
SureChEMBL SCHEMBL8287522
ZINC ZINC000038147778

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