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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL11996
CHEMBL11996
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H24N2O5S

Additional synonyms for CHEMBL11996 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)CC1C(=O)N\C(=C/CCCSCC(N)C(=O)O)\C(=O)O
Standard InChI InChI=1S/C15H24N2O5S/c1-15(2)7-9(15)12(18)17-11(14(21)22)5-3 ...
Download InChI
Standard InChI Key XQJUAFPRJBEZFD-WZUFQYTHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL11996

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
344.4 344.1406 1.04 10 129.72 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 0 7 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.09 8.81 .22 -3.3 0 23 0.34

Structural Alerts

There are 8 structural alerts for CHEMBL11996. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XQJUAFPRJBEZFD-WZUFQYTHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL11996



BindingDB 50024073
PubChem 44267617
SureChEMBL SCHEMBL2640078

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