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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2058914
CHEMBL2058914
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H24FN5O2

Additional synonyms for CHEMBL2058914 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCN(CC1)C(=O)c2cc(CC3=NNC(=O)C4=C3NCCC4)ccc2F
Standard InChI InChI=1S/C20H24FN5O2/c1-25-7-9-26(10-8-25)20(28)15-11-13(4-5 ...
Download InChI
Standard InChI Key XNYFTBIZCSSKCL-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2058914

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
385.4 385.1914 1.25 3 81.33 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.79 6.64 -.72 -.79 2 28 0.83

Structural Alerts

There are no structural alerts for CHEMBL2058914

Compound Cross References

ChemSpider ChemSpider:XNYFTBIZCSSKCL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2058914



BindingDB 50387933
IBM Patent System B85738BA40AF7F68C73615F285E6F71B
PubChem 25122972
PubChem: Thomson Pharma 56447161
SureChEMBL SCHEMBL5131280
ZINC ZINC000084687544

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