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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2333404
CHEMBL2333404
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H10F4N2O2S

Additional synonyms for CHEMBL2333404 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NS(=O)(=O)c1c(F)c(F)c(NCc2ccccc2)c(F)c1F
Standard InChI InChI=1S/C13H10F4N2O2S/c14-8-10(16)13(22(18,20)21)11(17)9(15 ...
Download InChI
Standard InChI Key OLILEWSPHMMGID-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2333404

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
334.3 334.0399 2.5 4 72.19 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.99 - 2.07 2.06 2 22 0.67

Structural Alerts

There are 3 structural alerts for CHEMBL2333404. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OLILEWSPHMMGID-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2333404



BindingDB 50429914
PubChem 71584329
PubChem: Thomson Pharma 163636458
SureChEMBL SCHEMBL15648241
ZINC ZINC000095585898

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