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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105833
CHEMBL2105833
Compound Name OCTODRINE
ChEMBL Synonyms SK&F 51 | OCTODRINE
Max Phase 0
Trade Names
Molecular Formula C8H19N

Additional synonyms for CHEMBL2105833 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CCCC(C)N
Standard InChI InChI=1S/C8H19N/c1-7(2)5-4-6-8(3)9/h7-8H,4-6,9H2,1-3H3
Standard InChI Key QNIVIMYXGGFTAK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2105833

Molecule Features

CHEMBL2105833 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov OCTODRINE
The Cochrane Collaboration OCTODRINE

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
129.3 129.1517 2.16 4 26.02 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 11.04 2.78 -.21 0 9 0.62

Structural Alerts

There are 1 structural alerts for CHEMBL2105833. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QNIVIMYXGGFTAK-UHFFFAOYSA-N
PubChem SID: 144205862 SID: 170466573

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105833



ACToR 543-82-8
Brenda 125328
ChEBI 134758
ChemicalBook CB8382041
DrugCentral 1978
eMolecules 476517
EPA CompTox Dashboard DTXSID8046535
IBM Patent System 656F302BF2D08D48F9CB618835DCDB0F
Mcule MCULE-6797729647
MolPort MolPort-001-791-752
Nikkaji J6.405J
NMRShiftDB 20209205
PubChem 10982
PubChem: Thomson Pharma 14747646
SureChEMBL SCHEMBL250416

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