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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL486915
CHEMBL486915
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H16N2O4

Additional synonyms for CHEMBL486915 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC1(OCC(=O)Nc2ccc(cc12)c3coc(c3)C#N)c4occc4
Standard InChI InChI=1S/C20H16N2O4/c1-2-20(18-4-3-7-24-18)16-9-13(14-8-15(1 ...
Download InChI
Standard InChI Key ZXZKHPOIMBTKFW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL486915

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
348.4 348.111 4.03 3 88.4 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.85 - 2.51 2.51 3 26 0.77

Structural Alerts

There are no structural alerts for CHEMBL486915

Compound Cross References

ChemSpider ChemSpider:ZXZKHPOIMBTKFW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL486915



BindingDB 50270606
IBM Patent System 630546E3F4318432A64C70F1A1EB6DE6
PubChem 44585551
SureChEMBL SCHEMBL3984916

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