ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2391448
CHEMBL2391448
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H13BrN4O2

Additional synonyms for CHEMBL2391448 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=NN(CC(=O)Nc2ccc(Br)cc2)C(=O)C(=C1)N
Standard InChI InChI=1S/C13H13BrN4O2/c1-8-6-11(15)13(20)18(17-8)7-12(19)16- ...
Download InChI
Standard InChI Key WPYRTEPZXMIHCR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2391448

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
337.2 336.0222 1.54 3 90.01 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.7 2.19 .77 .77 2 20 0.89

Structural Alerts

There are 3 structural alerts for CHEMBL2391448. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WPYRTEPZXMIHCR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2391448



BindingDB 50435895
PubChem 71698442
ZINC ZINC000096271779

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