ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL214834
CHEMBL214834
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H14F3NO2S

Additional synonyms for CHEMBL214834 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)c1ccc(cc1)c2c(C#N)c(sc2C(=O)O)C(F)(F)F
Standard InChI InChI=1S/C17H14F3NO2S/c1-16(2,3)10-6-4-9(5-7-10)12-11(8-21)1 ...
Download InChI
Standard InChI Key IEKNNRQNPQYALN-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL214834

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
353.4 353.0697 5.3 2 61.09 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 1 3 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.35 - 4.64 1.5 2 24 0.8

Structural Alerts

There are no structural alerts for CHEMBL214834

Compound Cross References

ChemSpider ChemSpider:IEKNNRQNPQYALN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL214834



BindingDB 50192221
PubChem 44416702
ZINC ZINC000038147735

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