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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2391447
CHEMBL2391447
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H21BrN4O4

Additional synonyms for CHEMBL2391447 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(NC2=C(C(=O)C)C(=NN(CC(=O)Nc3ccc(Br)cc3)C2=O)C)cc1
Standard InChI InChI=1S/C22H21BrN4O4/c1-13-20(14(2)28)21(25-17-8-10-18(31-3 ...
Download InChI
Standard InChI Key VRBJPKODQPKKFN-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2391447

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
485.3 484.0746 3.91 7 102.32 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.7 - 2.27 2.27 3 31 0.49

Structural Alerts

There are 4 structural alerts for CHEMBL2391447. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VRBJPKODQPKKFN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2391447



BindingDB 50435896
PubChem 71698365
ZINC ZINC000096271780

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