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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2206823
CHEMBL2206823
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H25BrN2O4

Additional synonyms for CHEMBL2206823 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@H]1CN[C@H](CN[C@@H](COCOc2ccc(Br)cc2)c3ccccc3)[C@H]1O
Standard InChI InChI=1S/C20H25BrN2O4/c21-15-6-8-16(9-7-15)27-13-26-12-18(14 ...
Download InChI
Standard InChI Key HJBZUCRPUJRIAS-FUMNGEBKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2206823

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
437.3 436.0998 2.06 9 82.98 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.12 2.9 1.19 2 27 0.36

Structural Alerts

There are 7 structural alerts for CHEMBL2206823. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HJBZUCRPUJRIAS-FUMNGEBKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2206823



BindingDB 50402967
PubChem 71454232
ZINC ZINC000095561032

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