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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL309799
CHEMBL309799
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H16N2O3S

Additional synonyms for CHEMBL309799 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(S)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
Standard InChI InChI=1S/C14H16N2O3S/c1-8(20)13(17)16-12(14(18)19)6-9-7-15-1 ...
Download InChI
Standard InChI Key UUHKAZAEDAOOHJ-MYIOLCAUSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL309799

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
292.4 292.0882 1.6 5 82.19 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 4 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.41 - .91 -2.76 2 20 0.63

Structural Alerts

There are 7 structural alerts for CHEMBL309799. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UUHKAZAEDAOOHJ-MYIOLCAUSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL309799



BindingDB 50406898
IBM Patent System 0CAAC99D645ABA9F9ED7E1FF8656FD2B
PubChem 22799800
SureChEMBL SCHEMBL11493983

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