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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2058911
CHEMBL2058911
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H22FN5O2

Additional synonyms for CHEMBL2058911 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1ccc(CC2=NNC(=O)C3=C2NCCC3)cc1C(=O)N4CCNCC4
Standard InChI InChI=1S/C19H22FN5O2/c20-15-4-3-12(10-14(15)19(27)25-8-6-21- ...
Download InChI
Standard InChI Key ZHYVGDBBFIUWNS-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2058911

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
371.4 371.1758 0.9 3 90.12 NEUTRAL


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
10.79 8.45 -1.18 -2.08 2 27 0.75

Structural Alerts

There are no structural alerts for CHEMBL2058911

Compound Cross References

ChemSpider ChemSpider:ZHYVGDBBFIUWNS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2058911



BindingDB 50387930
IBM Patent System 0F12C9FFC0957139F162683D7C9A1185
PubChem 69323690
SureChEMBL SCHEMBL5130948
ZINC ZINC000084726895

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