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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1650129
CHEMBL1650129
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H23FN4O4

Additional synonyms for CHEMBL1650129 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2nc(nc(N[C@@H]3CNC[C@H]3CO)c2cc1OC)c4cc(F)ccc4O
Standard InChI InChI=1S/C21H23FN4O4/c1-29-18-6-13-15(7-19(18)30-2)24-21(14- ...
Download InChI
Standard InChI Key AUBFUJKOXVNDOA-MEDUHNTESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1650129

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
414.4 414.1703 2.15 6 108.76 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 4 0 8 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.18 9.11 3.08 1.15 3 30 0.49

Structural Alerts

There are no structural alerts for CHEMBL1650129

Compound Cross References

ChemSpider ChemSpider:AUBFUJKOXVNDOA-MEDUHNTESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1650129



BindingDB 50335685
PubChem: Thomson Pharma 115947067
ZINC ZINC000066101854

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