Basmisanil
Star0
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
- Weight
- Average: 445.47
Monoisotopic: 445.110770093 - Chemical Formula
- C21H20FN3O5S
- Synonyms
- Basmisanil
- External IDs
- RG-1662
- RG1662
- RO-5186582
- RO5186582
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.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
- PDBe Ligand
- QI0
- Wikipedia
- Basmisanil
- PDB Entries
- 8bha
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Down Syndrome (DS) 1 2 Completed Treatment Dup15Q Syndrome 1 2 Completed Treatment Schizophrenia 1 2 Terminated Treatment Down Syndrome (DS) 1 2 Terminated Treatment Stroke 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 splash10-01ot-0004900000-10d9524df585f7a45e46 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-0040900000-c46dcc941d1bff24411f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03dm-0507900000-0c968d3f87b3efa24a44 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a5l-2757900000-f389836f36e80a8ff0c4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-0900200000-8f0d8860adf30ac1c79b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-1931000000-34c5c89448a8985c307e 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]- 203.96596 predictedDeepCCS 1.0 (2019) [M+H]+ 206.36153 predictedDeepCCS 1.0 (2019) [M+Na]+ 212.27405 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 20:56 / Updated at February 21, 2021 18:53