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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL138569
CHEMBL138569
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H46Br2N2O4

Additional synonyms for CHEMBL138569 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Br-].[Br-].C[N+](C)(CCCCCCCCCC[N+](C)(C)Cc1cccc(O)c1O)Cc2cc ...
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Standard InChI InChI=1S/C28H44N2O4.2BrH/c1-29(2,21-23-15-13-17-25(31)27(23) ...
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Standard InChI Key OMFHNVXGGZZORH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL138569

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
474.7 474.3447 5.48 15 80.92 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 1 6 4 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.87 - -3.41 -2.95 2 34 0.16

Structural Alerts

There are 17 structural alerts for CHEMBL138569. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OMFHNVXGGZZORH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL138569



ACToR 159662-71-2
PubChem 204062
PubChem: Thomson Pharma 15385449

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