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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1087453
CHEMBL1087453
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H26N4O4

Additional synonyms for CHEMBL1087453 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1CCc2ccc(OCCCN3CCN(CC3)c4cccc5NC(=O)Oc45)cc2N1
Standard InChI InChI=1S/C23H26N4O4/c28-21-8-6-16-5-7-17(15-19(16)24-21)30-1 ...
Download InChI
Standard InChI Key RZHBTLSHMLRZGG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1087453

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
422.5 422.1954 2.6 6 90.81 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
9.19 7.37 1.97 1.82 3 31 0.59

Structural Alerts

There are 1 structural alerts for CHEMBL1087453. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RZHBTLSHMLRZGG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1087453



BindingDB 50316957
PubChem 46888926
ZINC ZINC000049110688

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