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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL11997
CHEMBL11997
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H23NO5S

Additional synonyms for CHEMBL11997 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)CSCCC\C=C(/NC(=O)C1CC1(C)C)\C(=O)O
Standard InChI InChI=1S/C15H23NO5S/c1-15(2)8-10(15)13(18)16-11(14(19)20)6-4 ...
Download InChI
Standard InChI Key XLLNBEIVAHTUJZ-WDZFZDKYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL11997

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
329.4 329.1297 1.8 9 92.7 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.08 - .68 -2.57 0 22 0.38

Structural Alerts

There are 7 structural alerts for CHEMBL11997. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XLLNBEIVAHTUJZ-WDZFZDKYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL11997



BindingDB 50024007
PubChem 44267618
SureChEMBL SCHEMBL9855057

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