This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Basmisanil
- DrugBank Accession Number
- DB11877
- Background
Basmisanil has been used in trials studying the treatment and basic science of Down Syndrome.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Basmisanil (DB11877)
- Weight
- Average: 445.47
Monoisotopic: 445.110770093 - Chemical Formula
- C21H20FN3O5S
- Synonyms
- Basmisanil
- External IDs
- RG-1662
- RG1662
- RO-5186582
- RO5186582
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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.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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. These are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Pyridinecarboxylic acids and derivatives
- Direct Parent
- Pyridinecarboxylic acids and derivatives
- Alternative Parents
- Fluorobenzenes / Alkyl aryl ethers / Thiomorpholines / Aryl fluorides / Tertiary carboxylic acid amides / Sulfones / Isoxazoles / Heteroaromatic compounds / Tertiary amines / Amino acids and derivatives show 5 more
- Substituents
- 1,4-thiazinane / Alkyl aryl ether / Amine / Amino acid or derivatives / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzenoid show 21 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 788PET5SUA
- CAS number
- 1159600-41-5
- InChI Key
- VCGRFBXVSFAGGA-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H20FN3O5S/c1-14-18(20(24-30-14)15-2-5-17(22)6-3-15)13-29-19-7-4-16(12-23-19)21(26)25-8-10-31(27,28)11-9-25/h2-7,12H,8-11,13H2,1H3
- IUPAC Name
- 4-(6-{[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy}pyridine-3-carbonyl)-1lambda6-thiomorpholine-1,1-dione
- SMILES
- CC1=C(COC2=CC=C(C=N2)C(=O)N2CCS(=O)(=O)CC2)C(=NO1)C1=CC=C(F)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 57336276
- PubChem Substance
- 347828214
- ChemSpider
- 34500832
- BindingDB
- 133427
- ChEMBL
- CHEMBL3681419
- ZINC
- ZINC000145814743
- Wikipedia
- Basmisanil
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Down Syndrome (DS) 1 2 Completed Treatment Schizophrenia 1 2 Terminated Treatment Cerebrovascular Accident 1 2 Terminated Treatment Down Syndrome (DS) 1 1 Completed Not Available Healthy Subjects (HS) 4 1 Completed Not Available Healthy Volunteer, Down Syndrome 1 1 Completed Basic Science Healthy Subjects (HS) 1 1 Completed Treatment Down Syndrome (DS) 1 1 Completed Treatment Healthy Patient Study 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 0.223 mg/mL ALOGPS logP 2.38 ALOGPS logP 1.62 ChemAxon logS -3.3 ALOGPS pKa (Strongest Basic) 1.34 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 6 ChemAxon Hydrogen Donor Count 0 ChemAxon Polar Surface Area 102.6 Å2 ChemAxon Rotatable Bond Count 5 ChemAxon Refractivity 111.34 m3·mol-1 ChemAxon Polarizability 43.62 Å3 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes 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 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
Drug created at October 20, 2016 20:56 / Updated at February 21, 2021 18:53