ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2391451
CHEMBL2391451
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H16Br2N4O3

Additional synonyms for CHEMBL2391451 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=NN(CC(=O)Nc2ccc(Br)cc2)C(=O)C(=C1)NC(=O)c3ccc(Br)cc3
Standard InChI InChI=1S/C20H16Br2N4O3/c1-12-10-17(24-19(28)13-2-4-14(21)5-3 ...
Download InChI
Standard InChI Key NIPQLMFTYDYKDL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2391451

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
520.2 517.9589 3.97 5 93.09 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 1 7 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.27 - 2.54 2.54 3 29 0.53

Structural Alerts

There are 3 structural alerts for CHEMBL2391451. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NIPQLMFTYDYKDL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2391451



BindingDB 50435892
PubChem 71699222
ZINC ZINC000096271776

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