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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL257229
CHEMBL257229
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H23NO3S

Additional synonyms for CHEMBL257229 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)[C@H](Cc1ccc(cc1)c2ccccc2)NC(=O)[C@@H](S)C3CCC3
Standard InChI InChI=1S/C21H23NO3S/c23-20(19(26)17-7-4-8-17)22-18(21(24)25) ...
Download InChI
Standard InChI Key MZEPZVJJEQVZKB-OALUTQOASA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL257229

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
369.5 369.1399 3.56 7 66.4 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.51 - 3.13 -.54 2 26 0.65

Structural Alerts

There are 7 structural alerts for CHEMBL257229. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MZEPZVJJEQVZKB-OALUTQOASA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL257229



BindingDB 50411728
PubChem 44454959
ZINC ZINC000029128362

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