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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL55813
CHEMBL55813
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H30N2

Additional synonyms for CHEMBL55813 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1CCCC(C)N1CCCC(c2ccccc2)c3ccccn3
Standard InChI InChI=1S/C22H30N2/c1-18-10-8-11-19(2)24(18)17-9-14-21(20-12- ...
Download InChI
Standard InChI Key ZLAHQIMJLVZQIO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL55813

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
322.5 322.2409 5.26 6 16.13 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.26 4.6 1.95 2 24 0.72

Structural Alerts

There are no structural alerts for CHEMBL55813

Compound Cross References

ChemSpider ChemSpider:ZLAHQIMJLVZQIO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL55813



Nikkaji J360.382B
PubChem 14810563

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