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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3458816
CHEMBL3458816
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H22N2O4S

Additional synonyms for CHEMBL3458816 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(C)(CO)NC(=O)Nc1cc2OCCOc2cc1SC
Standard InChI InChI=1S/C15H22N2O4S/c1-4-15(2,9-18)17-14(19)16-10-7-11-12(8 ...
Download InChI
Standard InChI Key QIUSZGPSDFABCN-UHFFFAOYSA-N

Sources

  • Gates Library compound collection

Alternate Forms of Compound in ChEMBL


CHEMBL3458816

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
326.4 326.13 2.46 5 79.82 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.04 1.29 2.62 2.62 1 22 0.72

Structural Alerts

There are no structural alerts for CHEMBL3458816

Compound Cross References

ChemSpider ChemSpider:QIUSZGPSDFABCN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3458816



Mcule MCULE-5680918958
MolPort MolPort-023-183-519
PubChem 72105742

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