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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2391286
CHEMBL2391286
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H16BrN3O2S

Additional synonyms for CHEMBL2391286 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=NN(CC(=O)Nc2ccc(Br)cc2)C(=O)C(=C1)Cc3ccsc3
Standard InChI InChI=1S/C18H16BrN3O2S/c1-12-8-14(9-13-6-7-25-11-13)18(24)22 ...
Download InChI
Standard InChI Key CCHQYZAAGWDVKT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2391286

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
418.3 417.0147 3.61 5 63.99 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.7 - 1.51 1.51 3 25 0.69

Structural Alerts

There are 3 structural alerts for CHEMBL2391286. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CCHQYZAAGWDVKT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2391286



BindingDB 50435906
PubChem 71699059
SureChEMBL SCHEMBL18015776
ZINC ZINC000096271789

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