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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL279637
CHEMBL279637
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H16N2O5S

Additional synonyms for CHEMBL279637 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=C(Sc2cccc(O)c2)N(COCCO)C(=O)NC1=O
Standard InChI InChI=1S/C14H16N2O5S/c1-9-12(19)15-14(20)16(8-21-6-5-17)13(9 ...
Download InChI
Standard InChI Key UPUZXWXCBFZFMI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL279637

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
324.4 324.078 0.67 6 104.55 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.61 - 1.27 1.24 2 22 0.53

Structural Alerts

There are 2 structural alerts for CHEMBL279637. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UPUZXWXCBFZFMI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL279637



ACToR 137897-71-3
BindingDB 50008297
EPA CompTox Dashboard DTXSID30160368
Nikkaji J457.556C
PubChem 453706

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