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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL94061
CHEMBL94061
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H20BrN5O

Additional synonyms for CHEMBL94061 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)C\C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
Standard InChI InChI=1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12 ...
Download InChI
Standard InChI Key ZCIXBBSRVLSRJQ-QPJJXVBHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL94061

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
426.3 425.0851 4.19 6 70.15 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.01 8.06 2.33 1.75 3 27 0.58

Structural Alerts

There are 6 structural alerts for CHEMBL94061. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZCIXBBSRVLSRJQ-QPJJXVBHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL94061



BindingDB 4583
DrugBank DB08564
Nikkaji J1.583.330K
PDBe SR2
PubChem 5328969
PubChem: Thomson Pharma 15225281
SureChEMBL SCHEMBL867889
ZINC ZINC000001494103

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