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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL490606
CHEMBL490606
Compound Name
ChEMBL Synonyms MRS-5147
Max Phase 0
Trade Names
Molecular Formula C18H17BrClN5O2

Additional synonyms for CHEMBL490606 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@H]1[C@@H](O)[C@@H]([C@H]2C[C@@H]12)n3cnc4c(NCc5cccc(Br)c ...
Download SMILES
Standard InChI InChI=1S/C18H17BrClN5O2/c19-9-3-1-2-8(4-9)6-21-16-12-17(24-1 ...
Download InChI
Standard InChI Key JUPXOEIJARYGJE-JHOKLZQASA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL490606

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
450.7 449.0254 2.77 4 96.09 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .31 2.18 2.18 3 27 0.53

Structural Alerts

There are 4 structural alerts for CHEMBL490606. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JUPXOEIJARYGJE-JHOKLZQASA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL490606



BindingDB 50264215
PubChem 44579716
PubChem: Thomson Pharma 87795486
ZINC ZINC000045506325

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