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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL50954
CHEMBL50954
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H29N3O4S

Additional synonyms for CHEMBL50954 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]( ...
Download SMILES
Standard InChI InChI=1S/C26H29N3O4S/c30-24(19(16-34)13-17-7-2-1-3-8-17)28-2 ...
Download InChI
Standard InChI Key ZSLOSCKFJWHNAC-OIBXWCBGSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL50954

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
479.6 479.1879 3.06 9 102.5 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 4 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.44 - 4.27 .75 3 34 0.35

Structural Alerts

There are 7 structural alerts for CHEMBL50954. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZSLOSCKFJWHNAC-OIBXWCBGSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL50954



BindingDB 50282846
PubChem 44295658
ZINC ZINC000029476692

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