NAV

Begacestat

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Begacestat
DrugBank Accession Number
DB12263
Background

Begacestat has been used in trials studying the treatment and basic science of Alzheimer Disease.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 391.73
Monoisotopic: 390.9538321
Chemical Formula
C9H8ClF6NO3S2
Synonyms
  • Begacestat
External IDs
  • GSI-953
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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 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Thiophenes
Sub Class
2,5-disubstituted thiophenes
Direct Parent
2,5-disubstituted thiophenes
Alternative Parents
Organosulfonamides / Aryl chlorides / Heteroaromatic compounds / Aminosulfonyl compounds / Primary alcohols / Organonitrogen compounds / Organofluorides / Organochlorides / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
2,5-disubstituted thiophene / Alcohol / Alkyl fluoride / Alkyl halide / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Heteroaromatic compound / Hydrocarbon derivative
show 14 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
3666C56BBU
CAS number
769169-27-9
InChI Key
PSXOKXJMVRSARX-SCSAIBSYSA-N
InChI
InChI=1S/C9H8ClF6NO3S2/c10-5-1-2-6(21-5)22(19,20)17-4(3-18)7(8(11,12)13)9(14,15)16/h1-2,4,7,17-18H,3H2/t4-/m1/s1
IUPAC Name
5-chloro-N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]thiophene-2-sulfonamide
SMILES
OC[C@@H](NS(=O)(=O)C1=CC=C(Cl)S1)C(C(F)(F)F)C(F)(F)F

References

General References
Not Available
PubChem Compound
11269353
PubChem Substance
347828535
ChemSpider
9444364
BindingDB
28922
ChEMBL
CHEMBL463981
ZINC
ZINC000030691750

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceHealthy Volunteers (HV)1
1CompletedTreatmentAlzheimer's Disease (AD)1
1CompletedTreatmentHealthy Volunteers (HV)2

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 Solubility0.23 mg/mLALOGPS
logP3.12ALOGPS
logP2.42Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)6.99Chemaxon
pKa (Strongest Basic)-2.8Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area66.4 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity64.76 m3·mol-1Chemaxon
Polarizability27.6 Å3Chemaxon
Number of Rings1Chemaxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-01q9-5942000000-c73849a8d543bb9816a6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-9ae4a517f7b6ad4a26ea
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-b2e7ce02cb27bbbcace1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0005-0906000000-037cf8c35fdb656c3265
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4s-1409000000-1e1c2490597c22b07e54
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-2902000000-b6031933caf0cb4328df
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9506000000-52ebc3941ef18bbf25c3
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]-164.41737
predicted
DeepCCS 1.0 (2019)
[M+H]+166.77538
predicted
DeepCCS 1.0 (2019)
[M+Na]+173.74692
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:45 / Updated at February 21, 2021 18:53