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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3261817
CHEMBL3261817
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C33H39N3O7

Additional synonyms for CHEMBL3261817 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2C(=O)N(CCCN3CCOCC3)C4=C(C(=O)c5cc6OCOc6cc45)c2cc1OCCC ...
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Standard InChI InChI=1S/C33H39N3O7/c1-39-26-20-25-22(17-27(26)41-14-6-10-34 ...
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Standard InChI Key QAKYHAKXEMRNAJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3261817

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
589.7 589.2788 3.93 10 91.7 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 0 1 10 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.25 1.87 -.18 3 43 0.26

Structural Alerts

There are 3 structural alerts for CHEMBL3261817. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QAKYHAKXEMRNAJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3261817



BindingDB 50016172
Brenda 197287
Nikkaji J3.334.865G
PubChem 86765194
SureChEMBL SCHEMBL17183589
ZINC ZINC000169346592

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