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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL122418
CHEMBL122418
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H35NO4S

Additional synonyms for CHEMBL122418 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCc1cc(CC2CCCCC2)ccc1OCCCOc3cccc(c3)C4SC(=O)NC4=O
Standard InChI InChI=1S/C28H35NO4S/c1-2-8-22-18-21(17-20-9-4-3-5-10-20)13-1 ...
Download InChI
Standard InChI Key UJHOOSFHNXHHKX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL122418

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
481.7 481.2287 6.63 11 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 - 7.51 6.17 2 34 0.36

Structural Alerts

There are 3 structural alerts for CHEMBL122418. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UJHOOSFHNXHHKX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL122418



Nikkaji J2.025.581A
PubChem 44345031

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