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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL470598
CHEMBL470598
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H25BrN4OS

Additional synonyms for CHEMBL470598 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC[C@H](CC1CCCCC1)NC(=O)c2cc(Br)c(s2)c3ccnc4[nH]ccc34
Standard InChI InChI=1S/C21H25BrN4OS/c22-17-11-18(21(27)26-14(12-23)10-13-4 ...
Download InChI
Standard InChI Key GHUNSPMEIRXTBW-AWEZNQCLSA-N

Sources

  • Published Kinase Inhibitor Set 2
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL470598

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
461.4 460.0932 5.08 6 83.8 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 1 5 4 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.9 8.62 4.35 2.63 3 28 0.48

Structural Alerts

There are 2 structural alerts for CHEMBL470598. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GHUNSPMEIRXTBW-AWEZNQCLSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL470598



BindingDB 50278771
IBM Patent System 3A31678445735D865B40F173562BF709
PubChem 24804780
PubChem: Thomson Pharma 49750945
SureChEMBL SCHEMBL4583557
ZINC ZINC000040401942

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