NAV

Basimglurant

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
3D
Similar Structures
Weight
Average: 325.77
Monoisotopic: 325.0782033
Chemical Formula
C18H13ClFN3
Synonyms
  • Basimglurant
External IDs
  • RG-7090
  • RO-4917523
  • RO4917523
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
PubChem Compound
11438771
PubChem Substance
347828179
ChemSpider
9613635
BindingDB
50071374
ChEMBL
CHEMBL3301626
ZINC
ZINC000006716839
Wikipedia
Basimglurant

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentDepression1
2CompletedTreatmentFragile X Syndrome3
2CompletedTreatmentMajor Depressive Disorder (MDD)1
2, 3RecruitingTreatmentTrigeminal Neuralgia (TN)1
1CompletedNot AvailableHealthy 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
PropertyValueSource
Water Solubility0.00504 mg/mLALOGPS
logP4.04ALOGPS
logP4.32Chemaxon
logS-4.8ALOGPS
pKa (Strongest Basic)5.46Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area30.71 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity94.99 m3·mol-1Chemaxon
Polarizability34.01 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-05bv-0689000000-bf880119d342cc814e98
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-1e7b2ecf7765e11570e7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1009000000-86a0fd7ee0c998eb8896
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0019000000-f0c254ed5254976e6824
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00e9-9028000000-c416d341e45ca9d07d54
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-0691000000-77ce058443862267accf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-8f200583aa6336e9d0b3
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-176.32571
predicted
DeepCCS 1.0 (2019)
[M+H]+178.68372
predicted
DeepCCS 1.0 (2019)
[M+Na]+185.41763
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:52 / Updated at February 21, 2021 18:53