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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL269996
CHEMBL269996
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H25NO3S

Additional synonyms for CHEMBL269996 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(cc1)c2ccccc2)C(=O)O
Standard InChI InChI=1S/C21H25NO3S/c1-3-14(2)19(26)20(23)22-18(21(24)25)13- ...
Download InChI
Standard InChI Key BKIADFDXLKFQRT-JVPBZIDWSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL269996

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
371.5 371.1555 3.81 8 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 - 3.58 -.09 2 26 0.62

Structural Alerts

There are 7 structural alerts for CHEMBL269996. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BKIADFDXLKFQRT-JVPBZIDWSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL269996



BindingDB 50411729
PubChem 44454987
ZINC ZINC000029128405

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