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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL360473
CHEMBL360473
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H24ClNO5S

Additional synonyms for CHEMBL360473 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)N1CCC(CC1)(c2ccccc2OC)S(=O)(=O)c3ccc(Cl)cc3
Standard InChI InChI=1S/C21H24ClNO5S/c1-3-28-20(24)23-14-12-21(13-15-23,18- ...
Download InChI
Standard InChI Key PGWYCWWVRQAMRF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL360473

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
438 437.1064 4.27 5 72.91 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
- - 4.04 4.04 2 29 0.7

Structural Alerts

There are 1 structural alerts for CHEMBL360473. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PGWYCWWVRQAMRF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL360473



BindingDB 50163996
PubChem 11351105
PubChem: Thomson Pharma 16442761
ZINC ZINC000028137006

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