ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2333411
CHEMBL2333411
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H6F4N2O2S3

Additional synonyms for CHEMBL2333411 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NS(=O)(=O)c1c(F)c(F)c(Sc2nc3ccccc3s2)c(F)c1F
Standard InChI InChI=1S/C13H6F4N2O2S3/c14-7-9(16)12(24(18,20)21)10(17)8(15) ...
Download InChI
Standard InChI Key YVWIZEXTHJMGAV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2333411

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
394.4 393.9528 3.65 3 73.05 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.62 - 3.17 3.14 3 24 0.54

Structural Alerts

There are 3 structural alerts for CHEMBL2333411. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YVWIZEXTHJMGAV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2333411



BindingDB 50429908
PDBe V49
PubChem 71584454
PubChem: Thomson Pharma 163636594
SureChEMBL SCHEMBL15647931
ZINC ZINC000095590342

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