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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2058927
CHEMBL2058927
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H24FN7O2

Additional synonyms for CHEMBL2058927 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1ccc(CC2=NNC(=O)C3=C2NCCC3)cc1C(=O)N4CCN(CC4)c5cnccn5
Standard InChI InChI=1S/C23H24FN7O2/c24-18-4-3-15(13-19-21-16(2-1-5-27-21)2 ...
Download InChI
Standard InChI Key YPTKEKWQKTUVGP-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2058927

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
449.5 449.1976 1.61 4 107.11 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 9 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.79 4.42 .44 .44 3 33 0.62

Structural Alerts

There are no structural alerts for CHEMBL2058927

Compound Cross References

ChemSpider ChemSpider:YPTKEKWQKTUVGP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2058927



BindingDB 50387945
IBM Patent System A3B0629B1757C026C7CBB8F6D9BF079E
PubChem 25122607
PubChem: Thomson Pharma 56446807
SureChEMBL SCHEMBL5125128
ZINC ZINC000084687898

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