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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL26431
CHEMBL26431
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C48H54Cl2N6O4

Additional synonyms for CHEMBL26431 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Cl-].[Cl-].COc1ccc2[nH]c3ccc4cc[n+](CC(O)CN5CCC(CC5)C6CCN(C ...
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Standard InChI InChI=1S/C48H52N6O4.2ClH/c1-57-37-5-9-43-39(23-37)47-41-29-5 ...
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Standard InChI Key IQAIZIZNNDIFEW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL26431

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
779 778.4196 6.7 11 104.74 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 2 10 4 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.11 8.41 2.24 1.11 8 58 0.11

Structural Alerts

There are 5 structural alerts for CHEMBL26431. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IQAIZIZNNDIFEW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL26431



PubChem 44276525

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