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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2391450
CHEMBL2391450
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H19BrN4O4

Additional synonyms for CHEMBL2391450 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cccc(c1)C(=O)NC2=CC(=NN(CC(=O)Nc3ccc(Br)cc3)C2=O)C
Standard InChI InChI=1S/C21H19BrN4O4/c1-13-10-18(24-20(28)14-4-3-5-17(11-14 ...
Download InChI
Standard InChI Key ZXZVORLKOGCNCE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2391450

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
471.3 470.059 3.21 6 102.32 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.77 - 1.78 1.78 3 30 0.58

Structural Alerts

There are 3 structural alerts for CHEMBL2391450. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZXZVORLKOGCNCE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2391450



BindingDB 50435893
PubChem 71699143
ZINC ZINC000096271777

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