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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL417431
CHEMBL417431
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H23NO6S

Additional synonyms for CHEMBL417431 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)CC1C(=O)N\C(=C/CCCCSCC(=O)C(=O)O)\C(=O)O
Standard InChI InChI=1S/C16H23NO6S/c1-16(2)8-10(16)13(19)17-11(14(20)21)6-4 ...
Download InChI
Standard InChI Key FQOLSYDHGRECKO-WDZFZDKYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL417431

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
357.4 357.1246 1.67 11 120.77 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.23 - -.26 -5.01 0 24 0.29

Structural Alerts

There are 14 structural alerts for CHEMBL417431. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FQOLSYDHGRECKO-WDZFZDKYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL417431



PubChem 44267519

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