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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1783042
CHEMBL1783042
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H33NO4S

Additional synonyms for CHEMBL1783042 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCc1cc(C=C2CCCCC2)ccc1OCCCOc3cccc(c3)[C@@H]4SC(=O)NC4=O
Standard InChI InChI=1S/C28H33NO4S/c1-2-8-22-18-21(17-20-9-4-3-5-10-20)13-1 ...
Download InChI
Standard InChI Key AVJJHRSFYPNIRZ-SANMLTNESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1783042

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
479.6 479.213 6.86 10 64.63 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 1 5 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.97 - 7.21 5.87 2 34 0.38

Structural Alerts

There are 3 structural alerts for CHEMBL1783042. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AVJJHRSFYPNIRZ-SANMLTNESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1783042



PubChem 54586151
ZINC ZINC000012358508

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