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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL451229
CHEMBL451229
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H24N2O

Additional synonyms for CHEMBL451229 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(Oc1ccccc1C2CCCCC2)C3=NCCN3
Standard InChI InChI=1S/C17H24N2O/c1-13(17-18-11-12-19-17)20-16-10-6-5-9-15 ...
Download InChI
Standard InChI Key RIMQFOFQYZBTDB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL451229

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
272.4 272.1889 3.5 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 4.91 3.02 1 20 0.91

Structural Alerts

There are no structural alerts for CHEMBL451229

Compound Cross References

ChemSpider ChemSpider:RIMQFOFQYZBTDB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL451229



BindingDB 50412258
PubChem 23622576

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