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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL239858
CHEMBL239858
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H42ClN3O4S

Additional synonyms for CHEMBL239858 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC[C@@H]1CCC[C@@H](N1S(=O)(=O)c2ccc(Cl)cc2)C3(CC3)OC(=O)N4C ...
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Standard InChI InChI=1S/C28H42ClN3O4S/c1-2-7-24-8-6-9-26(32(24)37(34,35)25- ...
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Standard InChI Key MTNGJFIORXWRNU-AOYPEHQESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL239858

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
552.2 551.2585 5.67 7 70.16 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 2 7 0 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.44 6.86 5.19 1 37 0.44

Structural Alerts

There are 2 structural alerts for CHEMBL239858. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MTNGJFIORXWRNU-AOYPEHQESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL239858



BindingDB 50220288
PubChem 44435363
ZINC ZINC000028827224

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