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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL183815
CHEMBL183815
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H25NO4S

Additional synonyms for CHEMBL183815 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)N1CCC(CC1)(c2ccccc2C)S(=O)(=O)c3ccccc3
Standard InChI InChI=1S/C21H25NO4S/c1-3-26-20(23)22-15-13-21(14-16-22,19-12 ...
Download InChI
Standard InChI Key RNOBOZCHZUJUGJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL183815

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
387.5 387.1504 3.64 5 72.06 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.41 3.41 2 27 0.79

Structural Alerts

There are 1 structural alerts for CHEMBL183815. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RNOBOZCHZUJUGJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL183815



BindingDB 50164001
PubChem 44391488
ZINC ZINC000028354843

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