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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL498051
CHEMBL498051
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H18BrN5OS

Additional synonyms for CHEMBL498051 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC[C@H](Cc1ccncc1)NC(=O)c2cc(Br)c(s2)c3ccnc4[nH]ccc34
Standard InChI InChI=1S/C20H18BrN5OS/c21-16-10-17(20(27)26-13(11-22)9-12-1- ...
Download InChI
Standard InChI Key CYBHYLPLXYMGPJ-ZDUSSCGKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL498051

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
456.4 455.0415 3.75 6 96.69 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.89 7.83 1.51 .55 4 28 0.41

Structural Alerts

There are 2 structural alerts for CHEMBL498051. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CYBHYLPLXYMGPJ-ZDUSSCGKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL498051



BindingDB 50278833
IBM Patent System B0324040726C56A1646EBC7DACDB8AD6
PubChem 44592501
SureChEMBL SCHEMBL4583338
ZINC ZINC000040974950

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