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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL275318
CHEMBL275318
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H28N2O5S

Additional synonyms for CHEMBL275318 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)CC1C(=O)N\C(=C/CCCCCSCC(N)C(=O)O)\C(=O)O
Standard InChI InChI=1S/C17H28N2O5S/c1-17(2)9-11(17)14(20)19-13(16(23)24)7- ...
Download InChI
Standard InChI Key GAQSLBQKUQZNCJ-QPEQYQDCSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL275318

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
372.5 372.1719 1.82 12 129.72 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
2.1 8.83 1.26 -2.26 0 25 0.3

Structural Alerts

There are 9 structural alerts for CHEMBL275318. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GAQSLBQKUQZNCJ-QPEQYQDCSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL275318



BindingDB 50024083
PubChem 44267606
SureChEMBL SCHEMBL2639010

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