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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL340765
CHEMBL340765
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H21NO3

Additional synonyms for CHEMBL340765 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCOc1c(OC)cc(CCN)cc1OC
Standard InChI InChI=1S/C13H21NO3/c1-4-7-17-13-11(15-2)8-10(5-6-14)9-12(13) ...
Download InChI
Standard InChI Key HYWLMSUAZVDUFW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL340765

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
239.3 239.1521 2.08 7 53.71 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.58 1.55 -.58 1 17 0.79

Structural Alerts

There are no structural alerts for CHEMBL340765

Compound Cross References

ChemSpider ChemSpider:HYWLMSUAZVDUFW-UHFFFAOYSA-N
Wikipedia Proscaline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL340765



EPA CompTox Dashboard DTXSID00192454
FDA SRS 99G781N5IO
MolPort MolPort-001-784-793
Nikkaji J273.443E
PubChem 15102790
ZINC ZINC000027298999

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