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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1258005
CHEMBL1258005
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H22BrN3O

Additional synonyms for CHEMBL1258005 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Brc1ccc(cc1)C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc4cccnc4
Standard InChI InChI=1S/C20H22BrN3O/c21-17-5-3-16(4-6-17)20(25)23-19-15-7-1 ...
Download InChI
Standard InChI Key RPYCUDHNQUMCME-RBUKOAKNSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1258005

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
400.3 399.0946 3.28 4 45.23 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.67 9.02 3.32 1.4 2 25 0.86

Structural Alerts

There are 2 structural alerts for CHEMBL1258005. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RPYCUDHNQUMCME-RBUKOAKNSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1258005



BindingDB 50393248
PubChem 49783449
PubChem: Thomson Pharma 163504919 103056016
ZINC ZINC000038268244

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