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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL296729
CHEMBL296729
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H33N3O4S2

Additional synonyms for CHEMBL296729 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COCCOc1cc(ccc1C\N=C(/S)\NCc2ccc(NS(=O)(=O)C)cc2)C(C)(C)C
Standard InChI InChI=1S/C23H33N3O4S2/c1-23(2,3)19-9-8-18(21(14-19)30-13-12- ...
Download InChI
Standard InChI Key JPGJXSZBRMESMX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL296729

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
479.7 479.1912 3.99 12 136.19 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 3 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.42 14.65 4.23 1.69 2 32 0.18

Structural Alerts

There are 10 structural alerts for CHEMBL296729. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JPGJXSZBRMESMX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL296729



PubChem 10277449
PubChem: Thomson Pharma 15282471
ZINC ZINC000029413557

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