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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL13078
CHEMBL13078
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H24N2O2

Additional synonyms for CHEMBL13078 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(c1cccc2ccccc12)c3cn(CCN4CCOCC4)c5ccccc35
Standard InChI InChI=1S/C25H24N2O2/c28-25(22-10-5-7-19-6-1-2-8-20(19)22)23- ...
Download InChI
Standard InChI Key SZWYXJHTNGJPKU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL13078

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
384.5 384.1838 4.36 5 34.47 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.04 5.29 5.14 4 29 0.48

Structural Alerts

There are 1 structural alerts for CHEMBL13078. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SZWYXJHTNGJPKU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13078



BindingDB 50009854
eMolecules 27345162
EPA CompTox Dashboard DTXSID60145946
FDA SRS 9HN5J913P3
Nikkaji J378.966G
PubChem 10045570
PubChem: Thomson Pharma 15028932
SureChEMBL SCHEMBL10093017
ZINC ZINC000033848576

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