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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL526298
CHEMBL526298
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H23NO3S2

Additional synonyms for CHEMBL526298 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](CS)C(=O)N1[C@H](CC[C@H]1C(=O)O)SCCc2ccccc2
Standard InChI InChI=1S/C17H23NO3S2/c1-12(11-22)16(19)18-14(17(20)21)7-8-15 ...
Download InChI
Standard InChI Key QVHZTNDYZCMLFE-SNPRPXQTSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL526298

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
353.5 353.1119 2.93 7 57.61 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.36 - 4.92 1.36 1 23 0.74

Structural Alerts

There are 6 structural alerts for CHEMBL526298. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QVHZTNDYZCMLFE-SNPRPXQTSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL526298



BindingDB 50272061
PubChem 44586760
ZINC ZINC000040973974

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