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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL329383
CHEMBL329383
Compound Name
ChEMBL Synonyms SB-357134
Max Phase 0
Trade Names
Molecular Formula C17H18Br2FN3O3S

Additional synonyms for CHEMBL329383 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1N2CCNCC2)S(=O)(=O)Nc3cc(Br)cc(F)c3Br
Standard InChI InChI=1S/C17H18Br2FN3O3S/c1-26-16-3-2-12(10-15(16)23-6-4-21- ...
Download InChI
Standard InChI Key BLWHAZZXRHTFJE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL329383

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
523.2 520.942 3.59 5 79.05 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 1 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.12 8.86 2.41 .18 2 27 0.59

Structural Alerts

There are 5 structural alerts for CHEMBL329383. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BLWHAZZXRHTFJE-UHFFFAOYSA-N
Wikipedia SB-357,134

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL329383



BindingDB 50130268
Guide to Pharmacology 3235
IBM Patent System D6A9B7AE6B36B81FCF4C40A92EF7F329
Nikkaji J1.464.712K
PubChem 6918553
PubChem: Drugs of the Future 12015478
PubChem: Thomson Pharma 14860749
SureChEMBL SCHEMBL678563
ZINC ZINC000026665704

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