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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL223105
CHEMBL223105
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C30H36N2O3

Additional synonyms for CHEMBL223105 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(CCC(=O)c2ccccc2OCC(O)CN3CCN(CC3)c4ccccc4C)cc1
Standard InChI InChI=1S/C30H36N2O3/c1-23-11-13-25(14-12-23)15-16-29(34)27-8 ...
Download InChI
Standard InChI Key XZQUTKGLNDRNRU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL223105

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
472.6 472.2726 5.94 10 53.01 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.97 6.88 4.44 4.31 3 35 0.37

Structural Alerts

There are 1 structural alerts for CHEMBL223105. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XZQUTKGLNDRNRU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL223105



BindingDB 50207961
PubChem 44421041

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