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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL53236
CHEMBL53236
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H32N2O3

Additional synonyms for CHEMBL53236 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(O)C(C)OC(=O)C1CC2C(Cc3cn(C(C)C)c4cccc2c34)N(C)C1
Standard InChI InChI=1S/C23H32N2O3/c1-13(2)25-12-16-10-21-19(18-7-6-8-20(25 ...
Download InChI
Standard InChI Key JQYLIGHHVGCTPR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL53236

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
384.5 384.2413 3.49 4 54.7 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
- 7.11 1.71 1.53 2 28 0.82

Structural Alerts

There are 1 structural alerts for CHEMBL53236. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JQYLIGHHVGCTPR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL53236



BindingDB 84930
PubChem 3972
PubChem: Thomson Pharma 15375984

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