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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL390870
CHEMBL390870
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C30H34BrNO6

Additional synonyms for CHEMBL390870 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(CC(=O)O)ccc1OCCCCOc2ccc(CC(=O)N(C)CCc3ccc(Br)cc3)cc2
Standard InChI InChI=1S/C30H34BrNO6/c1-32(16-15-22-5-10-25(31)11-6-22)29(33 ...
Download InChI
Standard InChI Key BIRILNPNSNJUCS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL390870

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
584.5 583.1569 5.57 15 85.3 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 2 7 1 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.34 - 5.03 2.05 3 38 0.24

Structural Alerts

There are 4 structural alerts for CHEMBL390870. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BIRILNPNSNJUCS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL390870



PubChem 17752534
PubChem: Thomson Pharma 29206211
ZINC ZINC000028712402

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