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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL64988
CHEMBL64988
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H12F3N5O2

Additional synonyms for CHEMBL64988 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1c(C)n2cc(nc2nc1OC)c3oc(nn3)C(F)(F)F
Standard InChI InChI=1S/C13H12F3N5O2/c1-4-7-6(2)21-5-8(17-12(21)18-9(7)22-3 ...
Download InChI
Standard InChI Key VIUDQMQBJUXKDX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL64988

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
327.3 327.0943 2.68 3 78.34 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .57 1.56 1.56 3 23 0.74

Structural Alerts

There are no structural alerts for CHEMBL64988

Compound Cross References

ChemSpider ChemSpider:VIUDQMQBJUXKDX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL64988



IBM Patent System 0F2CEF0CD0A8567FD29AC5CD8B6613A9
Nikkaji J420.223F
PubChem 13669923
SureChEMBL SCHEMBL10377567
ZINC ZINC000013822395

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