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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2425768
CHEMBL2425768
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H10F3N3O3

Additional synonyms for CHEMBL2425768 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(C(=O)C(=O)c2ccncc2)c3cc(nn13)C(F)(F)F
Standard InChI InChI=1S/C16H10F3N3O3/c1-25-13-3-2-10(11-8-12(16(17,18)19)21 ...
Download InChI
Standard InChI Key RARCYWIEWUGXNA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2425768

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
349.3 349.0674 2.82 4 73.56 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.11 2.18 2.18 3 25 0.53

Structural Alerts

There are 7 structural alerts for CHEMBL2425768. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RARCYWIEWUGXNA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2425768



PubChem 72193176
ZINC ZINC000096933407

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