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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL182768
CHEMBL182768
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H27NO6S

Additional synonyms for CHEMBL182768 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)N1CCC(CC1)(c2ccccc2OC)S(=O)(=O)c3ccc(OC)cc3
Standard InChI InChI=1S/C22H27NO6S/c1-4-29-21(24)23-15-13-22(14-16-23,19-7- ...
Download InChI
Standard InChI Key LYARRVJKSUTTGW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL182768

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
433.5 433.1559 3.63 6 82.14 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 7 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.64 3.64 2 30 0.69

Structural Alerts

There are 1 structural alerts for CHEMBL182768. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LYARRVJKSUTTGW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL182768



BindingDB 50164000
PubChem 44391426
ZINC ZINC000028356551

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