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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2391284
CHEMBL2391284
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H17BrF3N3O2

Additional synonyms for CHEMBL2391284 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=NN(CC(=O)Nc2ccc(Br)cc2)C(=O)C(=C1)Cc3ccc(cc3)C(F)(F)F
Standard InChI InChI=1S/C21H17BrF3N3O2/c1-13-10-15(11-14-2-4-16(5-3-14)21(2 ...
Download InChI
Standard InChI Key DBOOXURLCXBHOK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2391284

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
480.3 479.0456 4.56 5 63.99 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.7 - 2.73 2.73 3 30 0.58

Structural Alerts

There are 4 structural alerts for CHEMBL2391284. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DBOOXURLCXBHOK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2391284



BindingDB 50435908
PubChem 71698971
SureChEMBL SCHEMBL18015772
ZINC ZINC000096271791

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