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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3087815
CHEMBL3087815
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H19F3N2O2S

Additional synonyms for CHEMBL3087815 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CC)CCNS(=O)(=O)c1cccc(c1)C(F)(F)F
Standard InChI InChI=1S/C13H19F3N2O2S/c1-3-18(4-2)9-8-17-21(19,20)12-7-5-6- ...
Download InChI
Standard InChI Key LCVUXYUASXEIMC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3087815

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
324.4 324.1119 2.33 7 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
8.99 10.81 3.24 1.17 1 21 0.84

Structural Alerts

There are 2 structural alerts for CHEMBL3087815. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LCVUXYUASXEIMC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3087815



BindingDB 50443028
Mcule MCULE-5921732507
PDBe Z5K
PubChem 71677775

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