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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL123693
CHEMBL123693
Compound Name TUAMINOHEPTANE
ChEMBL Synonyms TUAMINE SULFATE | TUAMINOHEPTANE | TUAMINOHEPTANE SULFATE
Max Phase 0
Trade Names
Molecular Formula C7H17N

Additional synonyms for CHEMBL123693 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCC(C)N
Standard InChI InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3
Standard InChI Key VSRBKQFNFZQRBM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL123693

Molecule Features

CHEMBL123693 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
NASAL OBSTRUCTIOND015508HP:0001742NASAL OBSTRUCTION4ATC
ATC

Clinical Data

ClinicalTrials.gov TUAMINOHEPTANE
The Cochrane Collaboration TUAMINOHEPTANE

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
115.2 115.1361 1.97 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 2.43 -.56 0 8 0.56

Structural Alerts

There are 2 structural alerts for CHEMBL123693. To view alerts please click here.

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R01 - NASAL PREPARATIONS
R01A - DECONGESTANTS AND OTHER NASAL PREPARATIONS FOR TOPICAL USE
R01AA - Sympathomimetics, plain
R01AA11 - tuaminoheptane

R - RESPIRATORY SYSTEM
R01 - NASAL PREPARATIONS
R01A - DECONGESTANTS AND OTHER NASAL PREPARATIONS FOR TOPICAL USE
R01AB - Sympathomimetics, combinations excl. corticosteroids
R01AB08 - tuaminoheptane

ChemSpider ChemSpider:VSRBKQFNFZQRBM-UHFFFAOYSA-N
Wikipedia Tuaminoheptane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL123693



ACToR 44652-67-7 68911-67-1 123-82-0
Brenda 125330 175211 175192
ChEBI 134753
DrugCentral 3637
eMolecules 474424
EPA CompTox Dashboard DTXSID6048468
IBM Patent System 3AE9202D9FA141F5C1771C6DF5E2F148
Mcule MCULE-1307982487
MolPort MolPort-001-759-272
Nikkaji J5.544A
NMRShiftDB 20209861
PubChem 5603
PubChem: Thomson Pharma 15146483
SureChEMBL SCHEMBL37510

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