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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1258241
CHEMBL1258241
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H23BrN4O

Additional synonyms for CHEMBL1258241 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Brc1ccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc4cccnc4)cc1
Standard InChI InChI=1S/C20H23BrN4O/c21-16-3-5-17(6-4-16)23-20(26)24-19-15- ...
Download InChI
Standard InChI Key ZWXIQEUZDPMEKN-RBUKOAKNSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1258241

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
415.3 414.1055 3.67 4 57.26 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.06 8.81 4.38 3 2 26 0.8

Structural Alerts

There are 2 structural alerts for CHEMBL1258241. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZWXIQEUZDPMEKN-RBUKOAKNSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1258241



BindingDB 50417092
PubChem 10476928
PubChem: Thomson Pharma 15500720 103056014
ZINC ZINC000034046348

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