Neosaxitoxin
Star1
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Neosaxitoxin
- DrugBank Accession Number
- DB12989
- Background
Neosaxitoxin is under investigation in clinical trial NCT01786655 (Safety Study of Long-Acting Local Anesthetic).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 315.2859
Monoisotopic: 315.129116689 - Chemical Formula
- C10H17N7O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Drug Interaction Integrate drug-drug
interactions in your software1,2-Benzodiazepine The risk or severity of CNS depression can be increased when 1,2-Benzodiazepine is combined with Neosaxitoxin. Acetazolamide The risk or severity of CNS depression can be increased when Acetazolamide is combined with Neosaxitoxin. Acetophenazine The risk or severity of CNS depression can be increased when Acetophenazine is combined with Neosaxitoxin. Acetyldigitoxin The risk or severity of Cardiac Arrhythmia can be increased when Neosaxitoxin is combined with Acetyldigitoxin. Agomelatine The risk or severity of CNS depression can be increased when Agomelatine is combined with Neosaxitoxin. - Food Interactions
- Not Available
Products
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- International/Other Brands
- NeoSTX
Categories
- Drug Categories
- Agrochemicals
- Bacterial Toxins
- Biological Factors
- Central Nervous System Depressants
- Complex Mixtures
- Compounds used in a research, industrial, or household setting
- Cyanobacteria Toxins
- Heterocyclic Compounds, Fused-Ring
- Insecticides
- Marine Toxins
- Mollusk Venoms
- Neuromuscular Agents
- Neuromuscular Blocking Agents
- Peripheral Nervous System Agents
- Pesticides
- Purines
- Toxic Actions
- Toxins, Biological
- Venoms
- Chemical TaxonomyProvided by Classyfire
- 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
- 1,3-diazinane / 2-imidazoline / Aliphatic heteropolycyclic compound / Alkaloid or derivatives / Azacycle / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Carbonyl hydrate / Carboximidamide show 17 more
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 6YRL8BWD9H
- CAS number
- 64296-20-4
- 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
- [(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-1H,3aH,4H,5H,6H,8H,9H,10H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
- SMILES
- [H][C@@]12N=C(N)N[C@]11N(CCC1(O)O)C(=N)N(O)[C@H]2COC(N)=O
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
Phase Status Purpose Conditions Count 1 Completed Not Available Safety of Neosaxitoxin in Healthy Volunteers 1 1 Completed Treatment Healthy Volunteers (HV) 1 1 Terminated Other Analgesia / Anesthesia therapy / Local Anaesthesia therapy 1
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
Property Value Source Water Solubility 4.3 mg/mL ALOGPS logP -2 ALOGPS logP -2.4 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 10.75 Chemaxon pKa (Strongest Basic) 8.64 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 193.75 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 79.89 m3·mol-1 Chemaxon Polarizability 28.67 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0096-9140000000-49e582196e6260905e6c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0019000000-8654ac33c9768754463a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0ir0-0095000000-0a6d4b67ffc0a06b00e2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0671-0093000000-05a3f3cbe20a91a0b938 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9060000000-24125cd4ab395e80f6ab Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000j-0590000000-83b89f2a86b934d58983 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00xr-2910000000-aba9945247a1150ee92e Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 169.157294 predictedDarkChem Lite v0.1.0 [M-H]- 158.6434 predictedDeepCCS 1.0 (2019) [M+H]+ 169.328994 predictedDarkChem Lite v0.1.0 [M+H]+ 161.03897 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.669394 predictedDarkChem Lite v0.1.0 [M+Na]+ 167.50676 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 01:48 / Updated at June 12, 2020 16:53