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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL208599
CHEMBL208599
Compound Name HUPRINE X
ChEMBL Synonyms Huprine X
Max Phase 0
Trade Names
Molecular Formula C18H19ClN2

Additional synonyms for CHEMBL208599 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC1=CC2C[C@H](C1)c3c(N)c4ccc(Cl)cc4nc3C2
Standard InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15- ...
Download InChI
Standard InChI Key QTPHSDHUHXUYFE-KIYNQFGBSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL208599

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
298.8 298.1237 4.86 1 38.91 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.87 5.13 4.54 2 21 0.76

Structural Alerts

There are 2 structural alerts for CHEMBL208599. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QTPHSDHUHXUYFE-KIYNQFGBSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL208599



BindingDB 50369748
PubChem 44412186

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