ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2391439
CHEMBL2391439
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H17BrN4O2

Additional synonyms for CHEMBL2391439 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=NN(CC(=O)Nc2ccc(Br)cc2)C(=O)C(=C1)Cc3cccnc3
Standard InChI InChI=1S/C19H17BrN4O2/c1-13-9-15(10-14-3-2-8-21-11-14)19(26) ...
Download InChI
Standard InChI Key HYBNRKVKHVLZGU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2391439

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
413.3 412.0535 2.94 5 76.88 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 5.02 .68 .68 3 26 0.7

Structural Alerts

There are 3 structural alerts for CHEMBL2391439. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HYBNRKVKHVLZGU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2391439



BindingDB 50435904
PubChem 71699062
SureChEMBL SCHEMBL18015916
ZINC ZINC000096271787

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