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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL292054
CHEMBL292054
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H12Br2N2O

Additional synonyms for CHEMBL292054 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES BrC1=C2C3CNCC(C3)CN2C(=O)C(=C1)Br
Standard InChI InChI=1S/C11H12Br2N2O/c12-8-2-9(13)11(16)15-5-6-1-7(10(8)15) ...
Download InChI
Standard InChI Key UIRFWXCFBPYLDL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL292054

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
348 345.9316 2.08 0 34.03 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.63 3.17 1 1 16 0.78

Structural Alerts

There are 3 structural alerts for CHEMBL292054. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UIRFWXCFBPYLDL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL292054



BindingDB 50161091
IBM Patent System A80AF541D39940AF006394B66CCA1367
PubChem 22987764

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