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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL402339
CHEMBL402339
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H29FN6O4

Additional synonyms for CHEMBL402339 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(Nc2ncnc3[nH]nc(OCCN4CCC(O)CC4)c23)ccc1OCc5cccc(F)c5
Standard InChI InChI=1S/C26H29FN6O4/c1-35-22-14-19(5-6-21(22)37-15-17-3-2-4 ...
Download InChI
Standard InChI Key PXOQNEQRSUORAM-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL402339

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
508.6 508.2234 3.66 10 117.65 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 3 1 10 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.77 7.51 3.03 2.67 4 37 0.29

Structural Alerts

There are no structural alerts for CHEMBL402339

Compound Cross References

ChemSpider ChemSpider:PXOQNEQRSUORAM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL402339



BindingDB 50373864
IBM Patent System 1FFE831E1FBF169582862618695799D2
PubChem 44455293
SureChEMBL SCHEMBL1406385
ZINC ZINC000029128866

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