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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL231594
CHEMBL231594
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H25NO4

Additional synonyms for CHEMBL231594 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2c(CN3CCC(CO)CC3)cc4cc5OCOc5cc4c2c1
Standard InChI InChI=1S/C23H25NO4/c1-26-18-2-3-19-17(12-24-6-4-15(13-25)5-7 ...
Download InChI
Standard InChI Key GFBRRLPJNPKOEJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL231594

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
379.5 379.1784 3.93 4 51.16 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.05 3.56 2.76 3 28 0.7

Structural Alerts

There are 5 structural alerts for CHEMBL231594. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GFBRRLPJNPKOEJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL231594



IBM Patent System 94F79E8997105E304ACB240C31C307A4
Nikkaji J3.309.614C
PubChem 16657823
PubChem: Thomson Pharma 26517752
SureChEMBL SCHEMBL3917777
ZINC ZINC000028706195

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