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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1814393
CHEMBL1814393
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H17BrN2O5S

Additional synonyms for CHEMBL1814393 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC1Oc2ccc(Br)cc2C(=O)/C/1=C\Nc3ccc(cc3)S(=O)(=O)N
Standard InChI InChI=1S/C18H17BrN2O5S/c1-2-25-18-15(17(22)14-9-11(19)3-8-16 ...
Download InChI
Standard InChI Key ZLJCFTUDTCNCIE-XNTDXEJSSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1814393

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
10.02 - 2.11 2.1 2 27 0.67

Structural Alerts

There are 5 structural alerts for CHEMBL1814393. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZLJCFTUDTCNCIE-XNTDXEJSSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1814393



PubChem 56671993

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