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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1087452
CHEMBL1087452
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H24N4O4

Additional synonyms for CHEMBL1087452 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1CCc2ccc(OCCN3CCN(CC3)c4cccc5NC(=O)Oc45)cc2N1
Standard InChI InChI=1S/C22H24N4O4/c27-20-7-5-15-4-6-16(14-18(15)23-20)29-1 ...
Download InChI
Standard InChI Key DSJIJDFJKQAXLN-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1087452

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
408.5 408.1798 2.54 5 83.14 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.18 6.76 2.14 2.09 2 30 0.79

Structural Alerts

There are no structural alerts for CHEMBL1087452

Compound Cross References

ChemSpider ChemSpider:DSJIJDFJKQAXLN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1087452



BindingDB 50316958
PubChem 46888925
ZINC ZINC000049050392

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