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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1814398
CHEMBL1814398
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H17BrN2O5S

Additional synonyms for CHEMBL1814398 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC1Oc2ccc(Br)cc2C(=O)/C/1=C\Nc3cccc(c3)S(=O)(=O)N
Standard InChI InChI=1S/C18H17BrN2O5S/c1-2-25-18-15(17(22)14-8-11(19)6-7-16 ...
Download InChI
Standard InChI Key FWJDDEMXVNVQHV-XNTDXEJSSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1814398

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
453.3 452.0042 3.03 5 107.72 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.12 - 1.83 1.83 2 27 0.67

Structural Alerts

There are 6 structural alerts for CHEMBL1814398. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FWJDDEMXVNVQHV-XNTDXEJSSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1814398



PubChem 56675516

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