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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2425770
CHEMBL2425770
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H12F3N3O

Additional synonyms for CHEMBL2425770 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(\C=C\c2ccncc2)c3cc(nn13)C(F)(F)F
Standard InChI InChI=1S/C16H12F3N3O/c1-23-15-5-4-12(3-2-11-6-8-20-9-7-11)13 ...
Download InChI
Standard InChI Key PRXNNQRBXHRZRG-NSCUHMNNSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2425770

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
319.3 319.0932 3.93 3 39.42 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.93 2.72 2.72 3 23 0.73

Structural Alerts

There are 1 structural alerts for CHEMBL2425770. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PRXNNQRBXHRZRG-NSCUHMNNSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2425770



PubChem 24798187
PubChem: Thomson Pharma 49742078
SureChEMBL SCHEMBL4114250
ZINC ZINC000096933409

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