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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL269997
CHEMBL269997
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H23NO3S

Additional synonyms for CHEMBL269997 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)[C@H](S)C(=O)N[C@@H](Cc1ccc(cc1)c2ccccc2)C(=O)O
Standard InChI InChI=1S/C20H23NO3S/c1-13(2)18(25)19(22)21-17(20(23)24)12-14 ...
Download InChI
Standard InChI Key PRAUQXGSSFLOAP-ROUUACIJSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL269997

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
357.5 357.1399 3.42 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
3.5 - 3.07 -.6 2 25 0.67

Structural Alerts

There are 7 structural alerts for CHEMBL269997. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PRAUQXGSSFLOAP-ROUUACIJSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL269997



BindingDB 50411733
PubChem 25033280
PubChem: Thomson Pharma 56384056
ZINC ZINC000029128406

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