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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL381478
CHEMBL381478
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H15F6NO3S

Additional synonyms for CHEMBL381478 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(c1ccc2N(CCCc2c1)S(=O)(=O)c3ccccc3)(C(F)(F)F)C(F)(F)F
Standard InChI InChI=1S/C18H15F6NO3S/c19-17(20,21)16(26,18(22,23)24)13-8-9- ...
Download InChI
Standard InChI Key RQWNCTCLCHQGGW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL381478

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
439.4 439.0677 4.14 3 57.61 NEUTRAL


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
8.98 - 5.17 5.16 2 29 0.73

Structural Alerts

There are 2 structural alerts for CHEMBL381478. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RQWNCTCLCHQGGW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL381478



BindingDB 50179877
PubChem 44409361
ZINC ZINC000028572479

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