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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1255823
CHEMBL1255823
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H15BrN2O2

Additional synonyms for CHEMBL1255823 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Brc1ccc(NC(=O)OCCCc2cccnc2)cc1
Standard InChI InChI=1S/C15H15BrN2O2/c16-13-5-7-14(8-6-13)18-15(19)20-10-2- ...
Download InChI
Standard InChI Key JZSFIMMYDQYNAN-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1255823

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
335.2 334.0317 4.03 5 51.22 NEUTRAL


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
12.86 5.38 3.61 3.6 2 20 0.84

Structural Alerts

There are 4 structural alerts for CHEMBL1255823. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JZSFIMMYDQYNAN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1255823



BindingDB 50417099
PubChem 49780187
PubChem: Thomson Pharma 103052676
ZINC ZINC000064539008

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