Volinanserin
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Volinanserin
- DrugBank Accession Number
- DB16351
- Background
Volinanserin is under investigation in clinical trial NCT00464243 (Efficacy and Safety of Volinanserin on Sleep Maintenance Insomnia - Polysomnographic Study).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 373.468
Monoisotopic: 373.205321929 - Chemical Formula
- C22H28FNO3
- Synonyms
- Volinanserin
- External IDs
- M-100907
- MDL-100.907
- MDL-100907
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U5-hydroxytryptamine receptor 2A antagonistHumans - 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.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- EW71EE171J
- CAS number
- 139290-65-6
- InChI Key
- HXTGXYRHXAGCFP-OAQYLSRUSA-N
- InChI
- InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1
- IUPAC Name
- (R)-(2,3-dimethoxyphenyl)({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl})methanol
- SMILES
- COC1=C(OC)C(=CC=C1)[C@H](O)C1CCN(CCC2=CC=C(F)C=C2)CC1
References
- General References
- Not Available
- External Links
- ChemSpider
- 4470782
- ChEMBL
- CHEMBL74355
- ZINC
- ZINC000000598040
- Wikipedia
- Volinanserin
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Completed Treatment Sleep Initiation and Maintenance Disorders 2 3 Terminated Treatment Sleep Initiation and Maintenance Disorders 2 2 Completed Treatment Depressive Disorder 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 0.0211 mg/mL ALOGPS logP 3.25 ALOGPS logP 3.59 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 13.95 Chemaxon pKa (Strongest Basic) 8.75 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 41.93 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 105.32 m3·mol-1 Chemaxon Polarizability 40.13 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-05fr-0029000000-9f5d69651bd369745f4f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0049000000-d89ffc0ba5e682b7abfd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05fr-0789000000-da32dc68c4f28eb18525 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00dr-0469000000-b437998915228d1880d2 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0kor-0902000000-14c057bdf07a91bb3e8b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01q9-0693000000-b10bf7a5b700fcd89124 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]- 204.2016035 predictedDarkChem Lite v0.1.0 [M-H]- 184.9027 predictedDeepCCS 1.0 (2019) [M+H]+ 198.918255 predictedDarkChem Lite v0.1.0 [M+H]+ 187.2607 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.8393111 predictedDarkChem Lite v0.1.0 [M+Na]+ 193.83017 predictedDeepCCS 1.0 (2019)
Targets
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1. Details5-hydroxytryptamine receptor 2A
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Antagonist
- General Function
- Virus receptor activity
- Specific Function
- G-protein coupled receptor for 5-hydroxytryptamine (serotonin). Also functions as a receptor for various drugs and psychoactive substances, including mescaline, psilocybin, 1-(2,5-dimethoxy-4-iodop...
- Gene Name
- HTR2A
- Uniprot ID
- P28223
- Uniprot Name
- 5-hydroxytryptamine receptor 2A
- Molecular Weight
- 52602.58 Da
References
- Grunder G, Yokoi F, Offord SJ, Ravert HT, Dannals RF, Salzmann JK, Szymanski S, Wilson PD, Howard DR, Wong DF: Time course of 5-HT2A receptor occupancy in the human brain after a single oral dose of the putative antipsychotic drug MDL 100,907 measured by positron emission tomography. Neuropsychopharmacology. 1997 Sep;17(3):175-85. doi: 10.1016/S0893-133X(97)00044-4. [Article]
- Nemeth K, Palko R, Kovacs P, Visy J: Development of novel chiral capillary electrophoresis methods for the serotonin receptor (5-HT2A) antagonist MDL 100,907 (volinanserin) and for its key intermediate compound. J Pharm Biomed Anal. 2014 Jan;88:579-83. doi: 10.1016/j.jpba.2013.10.017. Epub 2013 Oct 23. [Article]
Drug created at December 15, 2020 20:03 / Updated at October 01, 2021 23:55