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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2058917
CHEMBL2058917
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H26FN5O3

Additional synonyms for CHEMBL2058917 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)C5CC5
Standard InChI InChI=1S/C23H26FN5O3/c24-18-6-3-14(13-19-20-16(2-1-7-25-20)2 ...
Download InChI
Standard InChI Key NSQHXNPYNJLNJA-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2058917

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
439.5 439.202 1.55 4 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 .12 .12 2 32 0.75

Structural Alerts

There are no structural alerts for CHEMBL2058917

Compound Cross References

ChemSpider ChemSpider:NSQHXNPYNJLNJA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2058917



BindingDB 50387936
IBM Patent System FFE216DFB42BFCCB7659BCF25AA2DEB8
PubChem 25122250
PubChem: Thomson Pharma 56446456
SureChEMBL SCHEMBL5125284
ZINC ZINC000084687547

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