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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL495096
CHEMBL495096
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H22N2O

Additional synonyms for CHEMBL495096 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(Oc1ccccc1C2CCCC2)C3=NCCN3
Standard InChI InChI=1S/C16H22N2O/c1-12(16-17-10-11-18-16)19-15-9-5-4-8-14( ...
Download InChI
Standard InChI Key WIQCERUTOBWUOL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL495096

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
258.4 258.1732 3.11 4 33.62 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.94 4.39 2.5 1 19 0.9

Structural Alerts

There are no structural alerts for CHEMBL495096

Compound Cross References

ChemSpider ChemSpider:WIQCERUTOBWUOL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL495096



BindingDB 50412244
MolPort MolPort-035-386-021
PubChem 24906199
PubChem: Thomson Pharma 53800378
SureChEMBL SCHEMBL17722364

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