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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL456599
CHEMBL456599
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H13BrN4

Additional synonyms for CHEMBL456599 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=N)N\N=C\C1=C(Br)c2ccccc2CC1
Standard InChI InChI=1S/C12H13BrN4/c13-11-9(7-16-17-12(14)15)6-5-8-3-1-2-4- ...
Download InChI
Standard InChI Key DZDKQRKYPDECHO-FRKPEAEDSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL456599

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
293.2 292.0324 2.24 3 74.26 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 3 0 4 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.16 2.28 2.14 1 17 0.45

Structural Alerts

There are 7 structural alerts for CHEMBL456599. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DZDKQRKYPDECHO-FRKPEAEDSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL456599



PubChem 44588415
ZINC ZINC000040849248

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