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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL424396
CHEMBL424396
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H16N2O

Additional synonyms for CHEMBL424396 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(OCc2nc3ccccc3[nH]2)cc1C
Standard InChI InChI=1S/C16H16N2O/c1-11-7-8-13(9-12(11)2)19-10-16-17-14-5-3 ...
Download InChI
Standard InChI Key UMKDQBOTXZSEJU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL424396

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
252.3 252.1263 3.76 3 37.91 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.41 4.9 4.09 4.08 3 19 0.77

Structural Alerts

There are no structural alerts for CHEMBL424396

Compound Cross References

ChemSpider ChemSpider:UMKDQBOTXZSEJU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL424396



BindingDB 50404944
eMolecules 16117431
Mcule MCULE-6362209259
MolPort MolPort-007-699-735
PubChem 23613786
ZINC ZINC000015669939

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