ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2058918
CHEMBL2058918
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H24FN5O3

Additional synonyms for CHEMBL2058918 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)N1CCN(CC1)C(=O)c2cc(CC3=NNC(=O)C4=C3NCCC4)ccc2F
Standard InChI InChI=1S/C21H24FN5O3/c1-13(28)26-7-9-27(10-8-26)21(30)16-11- ...
Download InChI
Standard InChI Key QURUROQCFCSSBS-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2058918

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
413.5 413.1863 1.16 3 98.4 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.79 3.41 -.27 -.27 2 30 0.79

Structural Alerts

There are no structural alerts for CHEMBL2058918

Compound Cross References

ChemSpider ChemSpider:QURUROQCFCSSBS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2058918



BindingDB 50387937
IBM Patent System 46B0506DC83C83613D0BA5D694825F43
PubChem 69320908
SureChEMBL SCHEMBL5125150
ZINC ZINC000084689144

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