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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2408699
CHEMBL2408699
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H12N2O4S

Additional synonyms for CHEMBL2408699 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1C(=COc2ccccc12)C3Nc4ccccc4S(=O)(=O)N3
Standard InChI InChI=1S/C16H12N2O4S/c19-15-10-5-1-3-7-13(10)22-9-11(15)16-1 ...
Download InChI
Standard InChI Key YOBSLJXUEIUCHT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2408699

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
328.4 328.0518 2.2 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
8.36 - 2.73 2.68 3 23 0.71

Structural Alerts

There are 2 structural alerts for CHEMBL2408699. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YOBSLJXUEIUCHT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2408699



BindingDB 50437937
PubChem 72204130

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