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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3306782
CHEMBL3306782
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H15BrN3O2+

Additional synonyms for CHEMBL3306782 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(Br)cc1\C=N\NC(=O)C[n+]2ccccc2
Standard InChI InChI=1S/C15H14BrN3O2/c1-21-14-6-5-13(16)9-12(14)10-17-18-15 ...
Download InChI
Standard InChI Key VDDYRKFDZVSCRN-LICLKQGHSA-O

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3306782

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
349.2 348.0342 1.9 5 54.57 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.37 - .64 .64 2 21 0.51

Structural Alerts

There are 10 structural alerts for CHEMBL3306782. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VDDYRKFDZVSCRN-LICLKQGHSA-O

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3306782



PubChem 6900046

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/VDDYRKFDZVSCRN-LICLKQGHSA-O spacer
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