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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL183805
CHEMBL183805
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H24ClNO4S

Additional synonyms for CHEMBL183805 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)N1CCC(CC1)(c2ccccc2C)S(=O)(=O)c3ccc(Cl)cc3
Standard InChI InChI=1S/C21H24ClNO4S/c1-3-27-20(24)23-14-12-21(13-15-23,19- ...
Download InChI
Standard InChI Key VPPCVFUXHPKUGU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL183805

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
421.9 421.1115 4.31 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
- - 3.99 3.99 2 28 0.72

Structural Alerts

There are 1 structural alerts for CHEMBL183805. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VPPCVFUXHPKUGU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL183805



BindingDB 50163999
PubChem 44391470
ZINC ZINC000028349914

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