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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL353984
CHEMBL353984
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H11BrN2O

Additional synonyms for CHEMBL353984 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Brc1ccccc1OCc2nc3ccccc3[nH]2
Standard InChI InChI=1S/C14H11BrN2O/c15-10-5-1-4-8-13(10)18-9-14-16-11-6-2- ...
Download InChI
Standard InChI Key DBILHVOKASGTBM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL353984

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
303.2 302.0055 3.9 3 37.91 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.32 4.76 3.72 3.71 3 18 0.8

Structural Alerts

There are 2 structural alerts for CHEMBL353984. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DBILHVOKASGTBM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL353984



BindingDB 50404941
PubChem 687474

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