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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2058682
CHEMBL2058682
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H19FN4O3

Additional synonyms for CHEMBL2058682 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Fc1ccc(CC2=NNC(=O)C3=C2NCCC3)cc1N4C(=O)CCCC4=O
Standard InChI InChI=1S/C19H19FN4O3/c20-13-7-6-11(10-15(13)24-16(25)4-1-5-1 ...
Download InChI
Standard InChI Key ZTEIOXSOBDGCKR-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2058682

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
370.4 370.1441 1.9 3 95.16 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.79 3.41 -1.17 -1.17 2 27 0.8

Structural Alerts

There are 3 structural alerts for CHEMBL2058682. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZTEIOXSOBDGCKR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2058682



BindingDB 50387914
IBM Patent System BF0E9BE3734AC1B7C104F99855BBBB1C
PubChem 25122604
PubChem: Thomson Pharma 56446804
SureChEMBL SCHEMBL5130553
ZINC ZINC000084689760

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