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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2333397
CHEMBL2333397
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H18F4N2O2S

Additional synonyms for CHEMBL2333397 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NS(=O)(=O)c1c(F)c(F)c(NC23CC4CC(CC(C4)C2)C3)c(F)c1F
Standard InChI InChI=1S/C16H18F4N2O2S/c17-10-12(19)15(25(21,23)24)13(20)11( ...
Download InChI
Standard InChI Key JWHCFABOVLDALW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2333397

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
378.4 378.1025 3.27 3 72.19 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.01 - 3.88 3.87 1 25 0.63

Structural Alerts

There are 4 structural alerts for CHEMBL2333397. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JWHCFABOVLDALW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2333397



BindingDB 50429907
PubChem 71584455
SureChEMBL SCHEMBL15648186
ZINC ZINC000095587760

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