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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2391449
CHEMBL2391449
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H19BrN4O3

Additional synonyms for CHEMBL2391449 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(NC2=CC(=NN(CC(=O)Nc3ccc(Br)cc3)C2=O)C)cc1
Standard InChI InChI=1S/C20H19BrN4O3/c1-13-11-18(22-15-7-9-17(28-2)10-8-15) ...
Download InChI
Standard InChI Key PVYJAQPPAZLPCA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2391449

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
443.3 442.0641 3.71 6 85.25 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.7 .95 2.46 2.46 3 28 0.61

Structural Alerts

There are 3 structural alerts for CHEMBL2391449. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PVYJAQPPAZLPCA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2391449



BindingDB 50435894
PubChem 71699142
ZINC ZINC000096271778

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