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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2408701
CHEMBL2408701
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H11BrN2O4S

Additional synonyms for CHEMBL2408701 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Brc1ccc2OC=C(C3Nc4ccccc4S(=O)(=O)N3)C(=O)c2c1
Standard InChI InChI=1S/C16H11BrN2O4S/c17-9-5-6-13-10(7-9)15(20)11(8-23-13) ...
Download InChI
Standard InChI Key HIXBINVVCDSEHM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2408701

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
407.3 405.9623 2.96 1 88.41 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.11 - 3.42 3.35 3 24 0.65

Structural Alerts

There are 4 structural alerts for CHEMBL2408701. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HIXBINVVCDSEHM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2408701



BindingDB 50437935
PubChem 72204132

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