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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3392578
CHEMBL3392578
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H28Br2O5S

Additional synonyms for CHEMBL3392578 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)c1cc(c(C)c(Br)c1O)C2(OS(=O)(=O)c3ccccc23)c4cc(C(C)C)c(O ...
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Standard InChI InChI=1S/C27H28Br2O5S/c1-13(2)17-11-20(15(5)23(28)25(17)30)2 ...
Download InChI
Standard InChI Key NUHCTOLBWMJMLX-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3392578

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
624.4 622.0024 7.5 4 83.83 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.27 - 9.34 7.63 3 35 0.29

Structural Alerts

There are 15 structural alerts for CHEMBL3392578. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NUHCTOLBWMJMLX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3392578



ACToR 76-59-5 187674-42-6
Brenda 153830 33122
ChEBI 86155
eMolecules 478969
EPA CompTox Dashboard DTXSID3058799
FDA SRS VGU4LM0H96
IBM Patent System B670BEF5B769A226D8965A793150311E
Mcule MCULE-2437931903
MolPort MolPort-001-639-074
Nikkaji J4.180G
PubChem 6450
PubChem: Thomson Pharma 15360463
SureChEMBL SCHEMBL63937
ZINC ZINC000003860915

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