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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL247951
CHEMBL247951
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H30N2O6

Additional synonyms for CHEMBL247951 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@@H](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-RUZDIDTESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL247951

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 5.79 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 CHEMBL247951. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZHKNLJLMDFQVHJ-RUZDIDTESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL247951



BindingDB 50214899
DrugCentral 5248
EPA CompTox Dashboard DTXSID00233891
FDA SRS 17VGG92R23
IBM Patent System 722F55E0770AE849DC66AEE428A82BD1
Nikkaji J2.577.671B
PubChem 11526038
PubChem: Thomson Pharma 16627988
SureChEMBL SCHEMBL2766188

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