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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2391285
CHEMBL2391285
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H16BrN3O3

Additional synonyms for CHEMBL2391285 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=NN(CC(=O)Nc2ccc(Br)cc2)C(=O)C(=C1)Cc3cocc3
Standard InChI InChI=1S/C18H16BrN3O3/c1-12-8-14(9-13-6-7-25-11-13)18(24)22( ...
Download InChI
Standard InChI Key YKRRGFVBYOIVQT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2391285

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
402.3 401.0375 3.14 5 77.13 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.7 - 1.32 1.32 3 25 0.71

Structural Alerts

There are 3 structural alerts for CHEMBL2391285. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YKRRGFVBYOIVQT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2391285



BindingDB 50435907
PubChem 71698972
SureChEMBL SCHEMBL18015774
ZINC ZINC000096271790

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