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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL114242
CHEMBL114242
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H18FNO4S

Additional synonyms for CHEMBL114242 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)Sc1c(F)cccc1C(=O)N(CC(=O)O)C2CCCC2
Standard InChI InChI=1S/C16H18FNO4S/c1-10(19)23-15-12(7-4-8-13(15)17)16(22) ...
Download InChI
Standard InChI Key NDVGFZFKUXBQBV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL114242

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
339.4 339.0941 2.93 5 74.68 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.67 - 2.59 -.85 1 23 0.83

Structural Alerts

There are 6 structural alerts for CHEMBL114242. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NDVGFZFKUXBQBV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL114242



BindingDB 50020829
PubChem 44340962
ZINC ZINC000026986058

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