NAV

Basmisanil

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
3D
Similar Structures
Weight
Average: 445.47
Monoisotopic: 445.110770093
Chemical Formula
C21H20FN3O5S
Synonyms
  • Basmisanil
External IDs
  • RG-1662
  • RG1662
  • RO-5186582
  • RO5186582
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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
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
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
PhaseStatusPurposeConditionsCount
2CompletedTreatmentDown Syndrome (DS)1
2CompletedTreatmentDup15Q Syndrome1
2CompletedTreatmentSchizophrenia1
2TerminatedTreatmentDown Syndrome (DS)1
2TerminatedTreatmentStroke1

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 Solubility0.223 mg/mLALOGPS
logP2.38ALOGPS
logP1.62Chemaxon
logS-3.3ALOGPS
pKa (Strongest Basic)1.34Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area102.6 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity111.34 m3·mol-1Chemaxon
Polarizability43.62 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-0004900000-10d9524df585f7a45e46
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-0040900000-c46dcc941d1bff24411f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dm-0507900000-0c968d3f87b3efa24a44
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a5l-2757900000-f389836f36e80a8ff0c4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-0900200000-8f0d8860adf30ac1c79b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1931000000-34c5c89448a8985c307e
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]-203.96596
predicted
DeepCCS 1.0 (2019)
[M+H]+206.36153
predicted
DeepCCS 1.0 (2019)
[M+Na]+212.27405
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:56 / Updated at February 21, 2021 18:53