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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL113612
CHEMBL113612
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H17NO3S

Additional synonyms for CHEMBL113612 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CN(C1CCCC1)C(=O)c2ccc(S)cc2
Standard InChI InChI=1S/C14H17NO3S/c16-13(17)9-15(11-3-1-2-4-11)14(18)10-5- ...
Download InChI
Standard InChI Key XCLALVOKJAHCDY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL113612

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
279.4 279.0929 2.44 4 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
3.57 - 2.66 -1.95 1 19 0.83

Structural Alerts

There are 5 structural alerts for CHEMBL113612. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XCLALVOKJAHCDY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL113612



BindingDB 50020821
PubChem 44340827
ZINC ZINC000026987030

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