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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL113276
CHEMBL113276
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H19NO4S

Additional synonyms for CHEMBL113276 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cccc(C(=O)N(CC(=O)O)C2CCCC2)c1S
Standard InChI InChI=1S/C15H19NO4S/c1-20-12-8-4-7-11(14(12)21)15(19)16(9-13 ...
Download InChI
Standard InChI Key GJYQKLYQLSFBPR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL113276

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
309.4 309.1035 2.45 5 66.84 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.69 - 2.83 -1.64 1 21 0.82

Structural Alerts

There are 5 structural alerts for CHEMBL113276. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GJYQKLYQLSFBPR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL113276



BindingDB 50020840
IBM Patent System E0B79127390C9D47075B8BA70F4F141F
PubChem 13599182
SureChEMBL SCHEMBL7280201
ZINC ZINC000026985581

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