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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3087891
CHEMBL3087891
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H22N2O4

Additional synonyms for CHEMBL3087891 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(NC(=O)C2=C(C=C(OC2=O)c3ccccc3)N4CCCCC4)cc1
Standard InChI InChI=1S/C23H22N2O4/c26-18-11-9-17(10-12-18)24-22(27)21-19(2 ...
Download InChI
Standard InChI Key LNBZOXOHFPVRGT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3087891

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
390.4 390.158 4.26 4 82.78 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.93 2.14 4.9 4.9 3 29 0.65

Structural Alerts

There are 3 structural alerts for CHEMBL3087891. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LNBZOXOHFPVRGT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3087891



PubChem 76317116
ZINC ZINC000103276729

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