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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL183806
CHEMBL183806
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H25NO5S

Additional synonyms for CHEMBL183806 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)N1CCC(CC1)(c2ccccc2OC)S(=O)(=O)c3ccccc3
Standard InChI InChI=1S/C21H25NO5S/c1-3-27-20(23)22-15-13-21(14-16-22,18-11 ...
Download InChI
Standard InChI Key KSLWHCTXLQVVNC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL183806

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
403.5 403.1453 3.14 6 81.29 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.45 3.45 2 28 0.74

Structural Alerts

There are 1 structural alerts for CHEMBL183806. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KSLWHCTXLQVVNC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL183806



BindingDB 50164002
PubChem 44391471
ZINC ZINC000028349922

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