Vanoxerine
Identification
- Name
- Vanoxerine
- Accession Number
- DB03701
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Vanoxerine (DB03701)
- Weight
- Average: 450.574
Monoisotopic: 450.248269984 - Chemical Formula
- C28H32F2N2O
- Synonyms
- 1-(2-(bis(p-fluorophenyl)methoxy)ethyl)-4-(3-phenylpropyl)piperazine
- vanoxerina
- Vanoxerine
- External IDs
- GBR 12909
- GBR-12909
Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism USodium-dependent dopamine transporter Not Available Humans - Absorption
- Not Available
- Volume of distribution
- Not Available
- Protein binding
- Not Available
- Metabolism
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- Route of elimination
- Not Available
- Half-life
- Not Available
- Clearance
- Not Available
- Adverse Effects
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- Toxicity
- Not Available
- Affected organisms
- 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 softwareAbametapir The serum concentration of Vanoxerine can be increased when it is combined with Abametapir. Cenobamate The serum concentration of Vanoxerine can be decreased when it is combined with Cenobamate. Haloperidol The serum concentration of Haloperidol can be increased when it is combined with Vanoxerine. Metreleptin The metabolism of Vanoxerine can be increased when combined with Metreleptin. Pitolisant The serum concentration of Vanoxerine can be decreased when it is combined with Pitolisant. Ritonavir The serum concentration of Vanoxerine can be increased when it is combined with Ritonavir. Satralizumab The serum concentration of Vanoxerine can be decreased when it is combined with Satralizumab. Solriamfetol The risk or severity of adverse effects can be increased when Solriamfetol is combined with Vanoxerine. Tucatinib The metabolism of Tucatinib can be decreased when combined with Vanoxerine. 
Improve patient outcomesBuild effective decision support tools with the industry’s most comprehensive drug-drug interaction checker.Learn more - Food Interactions
- Not Available
Products
Comprehensive & structured drug product infoFrom application numbers to product codes, connect different identifiers through our commercial datasets.Easily connect various identifiers back to our datasets- Product Ingredients
Ingredient UNII CAS InChI Key Vanoxerine hydrochloride MWO1IP03EV 67469-78-7 MIBSKSYCRFWIRU-UHFFFAOYSA-N
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylmethanes
- Direct Parent
- Diphenylmethanes
- Alternative Parents
- Phenylpropylamines / Benzylethers / N-alkylpiperazines / Fluorobenzenes / Aralkylamines / Aryl fluorides / Trialkylamines / Dialkyl ethers / Azacyclic compounds / Organopnictogen compounds show 2 more
- Substituents
- 1,4-diazinane / Amine / Aralkylamine / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzylether / Dialkyl ether / Diphenylmethane show 17 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- organofluorine compound, tertiary amino compound, ether, N-alkylpiperazine (CHEBI:64089)
Chemical Identifiers
- UNII
- 90X28IKH43
- CAS number
- 67469-69-6
- InChI Key
- NAUWTFJOPJWYOT-UHFFFAOYSA-N
- InChI
- InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2
- IUPAC Name
- 1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenylpropyl)piperazine
- SMILES
- FC1=CC=C(C=C1)C(OCCN1CCN(CCCC2=CC=CC=C2)CC1)C1=CC=C(F)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 3455
- PubChem Substance
- 46504818
- ChemSpider
- 3337
- BindingDB
- 22165
- ChEBI
- 64089
- ChEMBL
- CHEMBL281594
- ZINC
- ZINC000022034135
- Therapeutic Targets Database
- DCL001032
- Wikipedia
- Vanoxerine
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Terminated Treatment Atrial Fibrillation or Flutter 1 2 Completed Treatment Flutter, Atrial / Symptomatic, recurrent Atrial Fibrillation 1 1 Terminated Treatment Cocaine Abuse / Cocaine-Related Disorders 1 1 Unknown Status Treatment Cocaine-Related Disorders 3
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00139 mg/mL ALOGPS logP 4.9 ALOGPS logP 6.24 ChemAxon logS -5.5 ALOGPS pKa (Strongest Basic) 8.58 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 0 ChemAxon Polar Surface Area 15.71 Å2 ChemAxon Rotatable Bond Count 10 ChemAxon Refractivity 130.38 m3·mol-1 ChemAxon Polarizability 49.93 Å3 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five No ChemAxon Ghose Filter No ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8735 Blood Brain Barrier + 0.8614 Caco-2 permeable + 0.5075 P-glycoprotein substrate Non-substrate 0.7857 P-glycoprotein inhibitor I Non-inhibitor 0.7627 P-glycoprotein inhibitor II Non-inhibitor 0.9403 Renal organic cation transporter Non-inhibitor 0.6987 CYP450 2C9 substrate Non-substrate 0.7336 CYP450 2D6 substrate Non-substrate 0.8289 CYP450 3A4 substrate Substrate 0.5078 CYP450 1A2 substrate Inhibitor 0.8849 CYP450 2C9 inhibitor Non-inhibitor 0.5778 CYP450 2D6 inhibitor Non-inhibitor 0.8997 CYP450 2C19 inhibitor Inhibitor 0.6866 CYP450 3A4 inhibitor Inhibitor 0.5496 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6695 Ames test AMES toxic 0.7917 Carcinogenicity Carcinogens 0.5931 Biodegradation Not ready biodegradable 0.9967 Rat acute toxicity 2.7191 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.643 hERG inhibition (predictor II) Non-inhibitor 0.8415
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Monoamine transmembrane transporter activity
- Specific Function
- Amine transporter. Terminates the action of dopamine by its high affinity sodium-dependent reuptake into presynaptic terminals.
- Gene Name
- SLC6A3
- Uniprot ID
- Q01959
- Uniprot Name
- Sodium-dependent dopamine transporter
- Molecular Weight
- 68494.255 Da
References
- Preti A: Vanoxerine National Institute on Drug Abuse. Curr Opin Investig Drugs. 2000 Oct;1(2):241-51. [PubMed:11249581]
Enzymes
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Substrate
- General Function
- Vitamin d3 25-hydroxylase activity
- Specific Function
- Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation react...
- Gene Name
- CYP3A4
- Uniprot ID
- P08684
- Uniprot Name
- Cytochrome P450 3A4
- Molecular Weight
- 57342.67 Da
References
- Cherstniakova SA, Bi D, Fuller DR, Mojsiak JZ, Collins JM, Cantilena LR: Metabolism of vanoxerine, 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine, by human cytochrome P450 enzymes. Drug Metab Dispos. 2001 Sep;29(9):1216-20. [PubMed:11502731]
Drug created on June 13, 2005 13:24 / Updated on February 21, 2021 18:51