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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2094226
CHEMBL2094226
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H15BrFN3O

Additional synonyms for CHEMBL2094226 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1n[nH]c(C)c1CC(=O)NCc2ccc(Br)cc2F
Standard InChI InChI=1S/C14H15BrFN3O/c1-8-12(9(2)19-18-8)6-14(20)17-7-10-3- ...
Download InChI
Standard InChI Key PKKJOKXOPXDFEK-UHFFFAOYSA-N

Sources

  • Deposited Supplementary Bioactivity Data

Alternate Forms of Compound in ChEMBL


CHEMBL2094226

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
340.2 339.0383 2.79 4 57.78 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.74 2.83 2.83 2 20 0.9

Structural Alerts

There are 2 structural alerts for CHEMBL2094226. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PKKJOKXOPXDFEK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2094226



IBM Patent System 63F68A9EBA3869D30C2FD7C11D27DCEC
PubChem 57737875
SureChEMBL SCHEMBL3399772
ZINC ZINC000084689082

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