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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL248425
CHEMBL248425
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H18BrN3O2

Additional synonyms for CHEMBL248425 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c4cccc(Br)c4)c2cc1OC
Standard InChI InChI=1S/C21H18BrN3O2/c1-26-19-8-16-17(9-20(19)27-2)24-11-13 ...
Download InChI
Standard InChI Key VEKGKQDLGQZPEO-MAUKXSAKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL248425

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
424.3 423.0582 4.85 5 67.17 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.17 5.76 5.76 3 27 0.63

Structural Alerts

There are 2 structural alerts for CHEMBL248425. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VEKGKQDLGQZPEO-MAUKXSAKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL248425



BindingDB 50221533
PubChem 44442758
ZINC ZINC000028952974

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