Basimglurant
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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
- Basimglurant
- DrugBank Accession Number
- DB11833
- Background
Basimglurant has been used in trials studying the diagnostic and treatment of Depression, Fragile X Syndrome, and Major Depressive Disorder.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 325.77
Monoisotopic: 325.0782033 - Chemical Formula
- C18H13ClFN3
- Synonyms
- Basimglurant
- External IDs
- RG-7090
- RO-4917523
- RO4917523
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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Imidazoles
- Direct Parent
- Phenylimidazoles
- Alternative Parents
- 1,2,4,5-tetrasubstituted imidazoles / Fluorobenzenes / 2-halopyridines / N-substituted imidazoles / Aryl fluorides / Aryl chlorides / Heteroaromatic compounds / Azacyclic compounds / Organonitrogen compounds / Organofluorides show 2 more
- Substituents
- 1,2,4,5-tetrasubstituted imidazole / 1-phenylimidazole / 2-halopyridine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Azacycle / Benzenoid / Fluorobenzene show 11 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 3110E3AO8S
- CAS number
- 802906-73-6
- InChI Key
- UPZWINBEAHDTLA-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3
- IUPAC Name
- 2-chloro-4-{2-[1-(4-fluorophenyl)-2,5-dimethyl-1H-imidazol-4-yl]ethynyl}pyridine
- SMILES
- CC1=NC(C#CC2=CC=NC(Cl)=C2)=C(C)N1C1=CC=C(F)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11438771
- PubChem Substance
- 347828179
- ChemSpider
- 9613635
- BindingDB
- 50071374
- ChEMBL
- CHEMBL3301626
- ZINC
- ZINC000006716839
- Wikipedia
- Basimglurant
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Depression 1 2 Completed Treatment Fragile X Syndrome 3 2 Completed Treatment Major Depressive Disorder (MDD) 1 2, 3 Recruiting Treatment Trigeminal Neuralgia (TN) 1 1 Completed Not Available Healthy Volunteers (HV) 6
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 0.00504 mg/mL ALOGPS logP 4.04 ALOGPS logP 4.32 Chemaxon logS -4.8 ALOGPS pKa (Strongest Basic) 5.46 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 30.71 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 94.99 m3·mol-1 Chemaxon Polarizability 34.01 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes 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 splash10-05bv-0689000000-bf880119d342cc814e98 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0009000000-1e7b2ecf7765e11570e7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-1009000000-86a0fd7ee0c998eb8896 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0019000000-f0c254ed5254976e6824 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00e9-9028000000-c416d341e45ca9d07d54 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00dr-0691000000-77ce058443862267accf Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-8f200583aa6336e9d0b3 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]- 176.32571 predictedDeepCCS 1.0 (2019) [M+H]+ 178.68372 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.41763 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 20:52 / Updated at February 21, 2021 18:53