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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2058919
CHEMBL2058919
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H21F4N5O3

Additional synonyms for CHEMBL2058919 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1ccc(CC2=NNC(=O)C3=C2NCCC3)cc1C(=O)N4CCN(CC4)C(=O)C(F)(F)F
Standard InChI InChI=1S/C21H21F4N5O3/c22-15-4-3-12(11-16-17-13(2-1-5-26-17) ...
Download InChI
Standard InChI Key YPVFJFDJTITJSK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2058919

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
467.4 467.1581 1.7 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
10.78 3.41 .89 .89 2 33 0.67

Structural Alerts

There are 4 structural alerts for CHEMBL2058919. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YPVFJFDJTITJSK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2058919



BindingDB 50387938
PubChem 70692707
ZINC ZINC000084689724

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