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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL245866
CHEMBL245866
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H30N2O6

Additional synonyms for CHEMBL245866 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(Oc1cccc(CN(CCCOc2ccc(OC)cc2)c3oc4ccccc4n3)c1)C(=O)O
Standard InChI InChI=1S/C28H30N2O6/c1-3-25(27(31)32)35-23-9-6-8-20(18-23)19 ...
Download InChI
Standard InChI Key ZHKNLJLMDFQVHJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL245866

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
490.6 490.2104 5.55 13 94.26 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 1 8 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.23 2.8 5.51 1.9 4 36 0.24

Structural Alerts

There are 1 structural alerts for CHEMBL245866. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZHKNLJLMDFQVHJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL245866



BindingDB 50214906
IBM Patent System 889A21B6B78197105C8B4F3418A895E4
PubChem 11397705
PubChem: Thomson Pharma 16492575
SureChEMBL SCHEMBL2766472

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