ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2391441
CHEMBL2391441
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H17BrN4O2

Additional synonyms for CHEMBL2391441 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#N
Standard InChI InChI=1S/C21H17BrN4O2/c1-14-10-17(11-15-2-4-16(12-23)5-3-15) ...
Download InChI
Standard InChI Key QFFAMOWJLHRYFH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2391441

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
437.3 436.0535 3.42 5 87.78 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.7 - 1.53 1.53 3 28 0.66

Structural Alerts

There are 3 structural alerts for CHEMBL2391441. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QFFAMOWJLHRYFH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2391441



BindingDB 50435902
PubChem 71699064
SureChEMBL SCHEMBL18015871
ZINC ZINC000096271785

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