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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2058913
CHEMBL2058913
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H26FN5O2

Additional synonyms for CHEMBL2058913 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1ccc(CC2=NNC(=O)C3=C2NCCC3)cc1C(=O)N4CCNC[C@H]4c5ccccc5
Standard InChI InChI=1S/C25H26FN5O2/c26-20-9-8-16(14-21-23-18(7-4-10-28-23) ...
Download InChI
Standard InChI Key VYBRSTDIXMSCGM-QFIPXVFZSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2058913

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
447.5 447.2071 2.64 4 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
10.78 8 1.19 .5 3 33 0.57

Structural Alerts

There are no structural alerts for CHEMBL2058913

Compound Cross References

ChemSpider ChemSpider:VYBRSTDIXMSCGM-QFIPXVFZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2058913



BindingDB 50387932
IBM Patent System 6B7A07A6EB0F994E57FE15BF880F8EE4
PubChem 69319562
SureChEMBL SCHEMBL5121803
ZINC ZINC000084671664

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