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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL424890
CHEMBL424890
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H16BrNO2

Additional synonyms for CHEMBL424890 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(Br)c(OC)c2CCC(CN)c12
Standard InChI InChI=1S/C12H16BrNO2/c1-15-10-5-9(13)12(16-2)8-4-3-7(6-14)11 ...
Download InChI
Standard InChI Key HCLPGYNQMVSQIM-UHFFFAOYSA-N

Structural Alerts

There are 2 structural alerts for CHEMBL424890. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL424890

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
286.2 285.0364 2.41 3 44.48 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.62 3.21 1.04 1 16 0.93

Compound Cross References

ChemSpider ChemSpider:HCLPGYNQMVSQIM-UHFFFAOYSA-N
Wikipedia 2CB-Ind

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL424890



BindinDB 50194751
PubChem 16086368
PubChem: Thomson Pharma 24732328

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