Neosaxitoxin

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Neosaxitoxin
Accession Number
DB12989
Type
Small Molecule
Groups
Investigational
Description

Neosaxitoxin is under investigation in clinical trial NCT01786655 (Safety Study of Long-Acting Local Anesthetic).

Structure
Thumb
Synonyms
Not Available
Categories
UNII
6YRL8BWD9H
CAS number
64296-20-4
Weight
Average: 315.2859
Monoisotopic: 315.129116689
Chemical Formula
C10H17N7O5
InChI Key
PPEKGEBBBBNZKS-HGRQIUPRSA-N
InChI
InChI=1S/C10H17N7O5/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)16-2-1-9(19,20)10(5,16)15-6/h4-5,12,19-21H,1-3H2,(H2,13,18)(H3,11,14,15)/t4-,5-,10-/m0/s1
IUPAC Name
[(4R,10aS,10bS)-2-amino-5,10,10-trihydroxy-6-imino-3H,4H,5H,6H,8H,9H,10H,10bH-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
SMILES
NC(=O)OC[C@H]1[C@@H]2NC(N)=N[C@]22N(CCC2(O)O)C(=N)N1O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
AcetyldigitoxinNeosaxitoxin may increase the arrhythmogenic activities of Acetyldigitoxin.
AcetyldigoxinNeosaxitoxin may increase the arrhythmogenic activities of Acetyldigoxin.
AlclometasoneThe risk or severity of myopathy and weakness can be increased when Neosaxitoxin is combined with Alclometasone.
AlimemazineThe risk or severity of adverse effects can be increased when Neosaxitoxin is combined with Alimemazine.
AlprazolamThe risk or severity of adverse effects can be increased when Alprazolam is combined with Neosaxitoxin.
AmcinonideThe risk or severity of myopathy and weakness can be increased when Neosaxitoxin is combined with Amcinonide.
AmikacinThe therapeutic efficacy of Neosaxitoxin can be increased when used in combination with Amikacin.
AmitriptylineThe risk or severity of adverse effects can be increased when Amitriptyline is combined with Neosaxitoxin.
AmoxapineThe risk or severity of adverse effects can be increased when Amoxapine is combined with Neosaxitoxin.
AmphetamineThe risk or severity of adverse effects can be increased when Amphetamine is combined with Neosaxitoxin.
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0029369
PubChem Compound
21117946
PubChem Substance
347829128
ChemSpider
19975931
Wikipedia
Neosaxitoxin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHealthy Volunteers1
1RecruitingOtherAnaesthesia therapy / Analgesia / Local Anesthesia1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility4.19 mg/mLALOGPS
logP-2ALOGPS
logP-2.6ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)10.6ChemAxon
pKa (Strongest Basic)9.14ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area193.75 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity79.89 m3·mol-1ChemAxon
Polarizability28.82 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as saxitoxins, gonyautoxins, and derivatives. These are compounds with a structure based on a 2,6-diamino-4-methyl-pyrrolo[1,2-c]purin-10-ol skeleton.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Saxitoxins, gonyautoxins, and derivatives
Sub Class
Not Available
Direct Parent
Saxitoxins, gonyautoxins, and derivatives
Alternative Parents
Alkaloids and derivatives / Imidazopyrimidines / Diazinanes / N-hydroxyguanidines / Pyrrolidines / Carbamate esters / Imidazolines / Organic carbonic acids and derivatives / Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds
show 8 more
Substituents
Saxitoxin-gonyautoxin skeleton / Imidazopyrimidine / Alkaloid or derivatives / 1,3-diazinane / N-hydroxyguanidine / 2-imidazoline / Pyrrolidine / Carbamic acid ester / Guanidine / Carbonic acid derivative
show 17 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 19:48 / Updated on August 02, 2018 06:46