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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL118753
CHEMBL118753
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H35NO5S

Additional synonyms for CHEMBL118753 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCc1cc(OC2CCCCCC2)ccc1OCCCOc3cccc(c3)C4SC(=O)NC4=O
Standard InChI InChI=1S/C28H35NO5S/c1-2-9-20-18-24(34-22-11-5-3-4-6-12-22)1 ...
Download InChI
Standard InChI Key VSCDIBRPSQPEET-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL118753

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
497.7 497.2236 6.61 11 73.86 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 1 6 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.97 - 7.02 5.68 2 35 0.28

Structural Alerts

There are 3 structural alerts for CHEMBL118753. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VSCDIBRPSQPEET-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL118753



PubChem 44345278

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