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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1523217
CHEMBL1523217
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H16N2O3S

Additional synonyms for CHEMBL1523217 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCOC(=O)Nc1nc2ccc(OC)cc2s1
Standard InChI InChI=1S/C13H16N2O3S/c1-3-4-7-18-13(16)15-12-14-10-6-5-9(17- ...
Download InChI
Standard InChI Key SMBWZEPSDOFNPE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1523217

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
280.4 280.0882 3.65 5 60.45 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.19 2.19 3.6 3.19 2 19 0.85

Structural Alerts

There are 4 structural alerts for CHEMBL1523217. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SMBWZEPSDOFNPE-UHFFFAOYSA-N
PubChem SID: 7974623

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1523217



eMolecules 1868369
Mcule MCULE-7642889071
MolPort MolPort-002-049-015
PubChem 1567001
ZINC ZINC000001775902

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