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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL11310
CHEMBL11310
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H33N3O

Additional synonyms for CHEMBL11310 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(CCCCNCCc2c([nH]c3ccccc23)c4cc(C)cc(C)c4)cn1
Standard InChI InChI=1S/C28H33N3O/c1-20-16-21(2)18-23(17-20)28-25(24-9-4-5- ...
Download InChI
Standard InChI Key QQLQYQXMBHRCMP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL11310

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
427.6 427.2624 6.95 10 49.94 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 1 4 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.26 6.22 3.5 4 32 0.27

Structural Alerts

There are 3 structural alerts for CHEMBL11310. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QQLQYQXMBHRCMP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL11310



BindingDB 50099040
Nikkaji J1.523.372I
PubChem 44267240
ZINC ZINC000026019492

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