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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL325305
CHEMBL325305
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H23NO3S

Additional synonyms for CHEMBL325305 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)c1cccc(C(=O)N(CC(=O)O)C2CCCC2)c1S
Standard InChI InChI=1S/C17H23NO3S/c1-11(2)13-8-5-9-14(16(13)22)17(21)18(10 ...
Download InChI
Standard InChI Key HSOHOSHTLFGGTH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL325305

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
321.4 321.1399 3.57 5 57.61 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.7 - 4.17 -.21 1 22 0.82

Structural Alerts

There are 5 structural alerts for CHEMBL325305. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HSOHOSHTLFGGTH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL325305



BindingDB 50020834
PubChem 44340867
ZINC ZINC000026994836

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