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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL220962
CHEMBL220962
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C49H58O8

Additional synonyms for CHEMBL220962 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)CCCCCCCCCCCCCCCOc1ccc(cc1)C#Cc2ccc(cc2)C#Cc3ccc(cc3)C ...
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Standard InChI InChI=1S/C49H58O8/c1-38(2)45-35-49(36-50,57-48(45)53)37-56-4 ...
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Standard InChI Key SRUKHZJJQCUVKU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL220962

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
775 774.4132 12.4 27 108.36 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 1 2 8 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.89 - 12.71 12.71 3 57 0.04

Structural Alerts

There are 13 structural alerts for CHEMBL220962. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SRUKHZJJQCUVKU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL220962



BindingDB 50204625
PubChem 16110376
PubChem: Thomson Pharma 24757204

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