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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL480581
CHEMBL480581
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H21FN8

Additional synonyms for CHEMBL480581 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCN(CC1)c2nc(c3ccc(F)c(C)n3)c([nH]2)c4ccc5ncnn5c4
Standard InChI InChI=1S/C20H21FN8/c1-13-15(21)4-5-16(24-13)19-18(14-3-6-17- ...
Download InChI
Standard InChI Key GFFUTKZTEQGNEL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL480581

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
392.4 392.1873 2.38 3 78.24 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 8 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.3 7.24 -.2 -.43 4 29 0.58

Structural Alerts

There are no structural alerts for CHEMBL480581

Compound Cross References

ChemSpider ChemSpider:GFFUTKZTEQGNEL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL480581



BindingDB 50255909
PubChem 44571329
ZINC ZINC000040934514

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