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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL489454
CHEMBL489454
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C34H43N5

Additional synonyms for CHEMBL489454 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(CCCCNc1c2CCCCc2nc3ccccc13)CCCNc4c5CCCCc5nc6ccccc46
Standard InChI InChI=1S/C34H43N5/c1-39(24-12-22-36-34-27-15-4-8-19-31(27)38 ...
Download InChI
Standard InChI Key DYIUVKGLWBPAQY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL489454

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
521.8 521.3518 7.17 11 53.08 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 2 5 2 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.39 6.55 2.28 4 39 0.21

Structural Alerts

There are 2 structural alerts for CHEMBL489454. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DYIUVKGLWBPAQY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL489454



BindingDB 50271367
Nikkaji J3.432.681I
PubChem 24863097
PubChem: Thomson Pharma 50095072
ZINC ZINC000045497499

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