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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL520788
CHEMBL520788
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H18BrF3N4OS

Additional synonyms for CHEMBL520788 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC[C@H](Cc1ccccc1C(F)(F)F)NC(=O)c2cc(Br)c(s2)c3ccnc4[nH]ccc3 ...
Download SMILES
Standard InChI InChI=1S/C22H18BrF3N4OS/c23-17-10-18(32-19(17)14-5-7-28-20-1 ...
Download InChI
Standard InChI Key KMQXREKGCPOVGN-ZDUSSCGKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL520788

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
523.4 522.0337 5.37 6 83.8 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 2 5 4 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.89 8.09 3.57 2.36 4 32 0.32

Structural Alerts

There are 3 structural alerts for CHEMBL520788. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KMQXREKGCPOVGN-ZDUSSCGKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL520788



BindingDB 50278098
IBM Patent System 65AC0F5BE0703F0F587951058DE4C2A9
PubChem 44591843
SureChEMBL SCHEMBL4582818
ZINC ZINC000042888099

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