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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1852660
CHEMBL1852660
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H16BrNO

Additional synonyms for CHEMBL1852660 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC1CCc2c(Br)ccc(c2CC1=O)c3ccccc3
Standard InChI InChI=1S/C17H16BrNO/c18-15-8-6-12(11-4-2-1-3-5-11)14-10-17(2 ...
Download InChI
Standard InChI Key XFZZDIHCNHYESF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1852660

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
330.2 329.0415 3.5 1 43.09 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.11 4.39 4.21 2 20 0.81

Structural Alerts

There are 3 structural alerts for CHEMBL1852660. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XFZZDIHCNHYESF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1852660



BindingDB 50353018
Guide to Pharmacology 8565
Nikkaji J3.094.196I
PubChem 53494934

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