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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1258240
CHEMBL1258240
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H22BrN3O2

Additional synonyms for CHEMBL1258240 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Brc1ccc(NC(=O)O[C@@H]2C3CCN(CC3)[C@H]2Cc4cccnc4)cc1
Standard InChI InChI=1S/C20H22BrN3O2/c21-16-3-5-17(6-4-16)23-20(25)26-19-15 ...
Download InChI
Standard InChI Key SWAPELXGNLSFEZ-RBUKOAKNSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1258240

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
416.3 415.0895 4.1 4 54.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.65 8.29 2.96 2.16 2 26 0.82

Structural Alerts

There are 3 structural alerts for CHEMBL1258240. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SWAPELXGNLSFEZ-RBUKOAKNSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1258240



BindingDB 50417105
PubChem 49783249
PubChem: Thomson Pharma 103055806
ZINC ZINC000035848697

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