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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL64916
CHEMBL64916
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H15FN4O2

Additional synonyms for CHEMBL64916 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(F)cc1NC(=O)NCCc2c[nH]cn2
Standard InChI InChI=1S/C13H15FN4O2/c1-20-12-3-2-9(14)6-11(12)18-13(19)16-5 ...
Download InChI
Standard InChI Key UNLXJJLVSBLRLU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL64916

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
278.3 278.1179 1.07 5 79.04 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.39 7.25 .87 .56 2 20 0.77

Structural Alerts

There are no structural alerts for CHEMBL64916

Compound Cross References

ChemSpider ChemSpider:UNLXJJLVSBLRLU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL64916



PubChem 44305742
ZINC ZINC000026181524

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