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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2391446
CHEMBL2391446
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H18BrN3O4

Additional synonyms for CHEMBL2391446 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cccc(c1)C(=O)C2=CC(=NN(CC(=O)Nc3ccc(Br)cc3)C2=O)C
Standard InChI InChI=1S/C21H18BrN3O4/c1-13-10-18(20(27)14-4-3-5-17(11-14)29 ...
Download InChI
Standard InChI Key LVXGAEPFJDNERL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2391446

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
456.3 455.0481 3.19 6 90.29 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.7 - 3.01 3.01 3 29 0.58

Structural Alerts

There are 6 structural alerts for CHEMBL2391446. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LVXGAEPFJDNERL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2391446



BindingDB 50435897
PubChem 71698362
ZINC ZINC000096271781

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