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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL523586
CHEMBL523586
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H18BrFN4OS

Additional synonyms for CHEMBL523586 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC[C@H](Cc1cccc(F)c1)NC(=O)c2cc(Br)c(s2)c3ccnc4[nH]ccc34
Standard InChI InChI=1S/C21H18BrFN4OS/c22-17-10-18(29-19(17)15-4-6-25-20-16 ...
Download InChI
Standard InChI Key KEBMSGAJMPWLNS-AWEZNQCLSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL523586

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
473.4 472.0369 4.49 6 83.8 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.89 8.12 2.92 1.67 4 29 0.39

Structural Alerts

There are 2 structural alerts for CHEMBL523586. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KEBMSGAJMPWLNS-AWEZNQCLSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL523586



BindingDB 50278836
IBM Patent System 6C9B56DBF692091CC7912656933890D0
PubChem 44592504
SureChEMBL SCHEMBL4583680
ZINC ZINC000040429080

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