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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2058692
CHEMBL2058692
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H26FN5O2

Additional synonyms for CHEMBL2058692 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1ccc(CC2=NNC(=O)C3=C2NCCC3)cc1C(=O)NCCN4CCCC4
Standard InChI InChI=1S/C21H26FN5O2/c22-17-6-5-14(12-16(17)20(28)24-8-11-27 ...
Download InChI
Standard InChI Key YZIDOKPBNXLIHZ-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2058692

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
399.5 399.2071 1.68 6 90.12 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.8 9.08 .38 -1.53 2 29 0.69

Structural Alerts

There are no structural alerts for CHEMBL2058692

Compound Cross References

ChemSpider ChemSpider:YZIDOKPBNXLIHZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2058692



BindingDB 50387928
IBM Patent System 8894D04CE08C5D48EAEF4EA7B12955B0
PubChem 25002933
PubChem: Thomson Pharma 56345098
SureChEMBL SCHEMBL4554599
ZINC ZINC000084689259

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