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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL391586
CHEMBL391586
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H11BrN2O2

Additional synonyms for CHEMBL391586 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(Br)cc1C2=CC(=C(C#N)C(=O)N2)c3ccccc3
Standard InChI InChI=1S/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4- ...
Download InChI
Standard InChI Key SVSYJTYGPLVUOZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL391586

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
367.2 366.0004 3.25 2 73.12 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.93 - 4.68 4.04 2 23 0.86

Structural Alerts

There are 2 structural alerts for CHEMBL391586. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SVSYJTYGPLVUOZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL391586



BindingDB 26673
ChEBI 86453
DrugBank DB08705
eMolecules 23751173
MolPort MolPort-006-418-069
PDBe VRV
PubChem 1235170
SureChEMBL SCHEMBL15129618
ZINC ZINC000001017885

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