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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3087809
CHEMBL3087809
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H21F3N2O2S

Additional synonyms for CHEMBL3087809 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CC)CCNS(=O)(=O)Cc1ccc(cc1)C(F)(F)F
Standard InChI InChI=1S/C14H21F3N2O2S/c1-3-19(4-2)10-9-18-22(20,21)11-12-5- ...
Download InChI
Standard InChI Key UJMFKSSVUDLNIV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3087809

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
338.4 338.1276 2.47 8 49.41 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.84 10.76 2.06 -.04 1 22 0.79

Structural Alerts

There are 2 structural alerts for CHEMBL3087809. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UJMFKSSVUDLNIV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3087809



BindingDB 50443029
PubChem 72704498
ZINC ZINC000103273841

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