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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL111976
CHEMBL111976
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H25NO4S

Additional synonyms for CHEMBL111976 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)c1cccc(C(=O)N(CC(=O)O)C2CCCC2)c1SC(=O)C
Standard InChI InChI=1S/C19H25NO4S/c1-12(2)15-9-6-10-16(18(15)25-13(3)21)19 ...
Download InChI
Standard InChI Key BGDRAIJPQRHWCS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL111976

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
363.5 363.1504 3.92 6 74.68 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.69 - 3.97 .54 1 25 0.78

Structural Alerts

There are 6 structural alerts for CHEMBL111976. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BGDRAIJPQRHWCS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL111976



BindingDB 50020835
PubChem 44340886
ZINC ZINC000026990897

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