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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2391440
CHEMBL2391440
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H19BrN4O3

Additional synonyms for CHEMBL2391440 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=NN(CC(=O)Nc2ccc(Br)cc2)C(=O)C(=C1)Cc3ccc(cc3)C(=O)N
Standard InChI InChI=1S/C21H19BrN4O3/c1-13-10-16(11-14-2-4-15(5-3-14)20(23) ...
Download InChI
Standard InChI Key IMSKONLMQRQUQO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2391440

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
455.3 454.0641 2.64 6 107.08 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.7 - .32 .32 3 29 0.6

Structural Alerts

There are 3 structural alerts for CHEMBL2391440. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IMSKONLMQRQUQO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2391440



BindingDB 50435903
PubChem 71699063
SureChEMBL SCHEMBL18015868
ZINC ZINC000096271786

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