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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL425468
CHEMBL425468
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H20N2O2

Additional synonyms for CHEMBL425468 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(CNc2ccc(NCc3ccc(O)cc3)cc2)cc1
Standard InChI InChI=1S/C20H20N2O2/c23-19-9-1-15(2-10-19)13-21-17-5-7-18(8- ...
Download InChI
Standard InChI Key WLDWLBRGNNJZJQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL425468

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
320.4 320.1525 4.32 6 64.52 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.35 5.8 2.15 2.13 3 24 0.55

Structural Alerts

There are no structural alerts for CHEMBL425468

Compound Cross References

ChemSpider ChemSpider:WLDWLBRGNNJZJQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL425468



PubChem 44418798
ZINC ZINC000040810777

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