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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL391603
CHEMBL391603
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H18N2O3

Additional synonyms for CHEMBL391603 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1ccccc1NC(=O)CCc2ccc(cc2)c3ccccn3
Standard InChI InChI=1S/C21H18N2O3/c24-20(23-19-7-2-1-5-17(19)21(25)26)13-1 ...
Download InChI
Standard InChI Key KEWCUKDYRDSPHI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL391603

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
346.4 346.1317 4.02 6 79.29 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.42 4.66 4.06 1 3 26 0.71

Structural Alerts

There are no structural alerts for CHEMBL391603

Compound Cross References

ChemSpider ChemSpider:KEWCUKDYRDSPHI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL391603



BindingDB 23521
IBM Patent System 02BB04030924EFFA2123D788D5EB412A
PubChem 11566404
PubChem: Thomson Pharma 16668684
SureChEMBL SCHEMBL14340846
ZINC ZINC000028863430

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