NAV

GSI-136

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

Identification

Generic Name
GSI-136
DrugBank Accession Number
DB12819
Background

GSI-136 has been used in trials studying the treatment of Alzheimer Disease.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 311.84
Monoisotopic: 311.0416635
Chemical Formula
C11H18ClNO3S2
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 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 / Organochlorides / Organic oxides / Hydrocarbon derivatives
Substituents
2,5-disubstituted thiophene / Alcohol / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
51JV4753AD
CAS number
443989-01-3
InChI Key
PYZFRRVBPNGCBX-SECBINFHSA-N
InChI
InChI=1S/C11H18ClNO3S2/c1-3-8(4-2)9(7-14)13-18(15,16)11-6-5-10(12)17-11/h5-6,8-9,13-14H,3-4,7H2,1-2H3/t9-/m1/s1
IUPAC Name
5-chloro-N-[(2S)-3-ethyl-1-hydroxypentan-2-yl]thiophene-2-sulfonamide
SMILES
CCC(CC)[C@@H](CO)NS(=O)(=O)C1=CC=C(Cl)S1

References

General References
Not Available
PubChem Compound
11358855
PubChem Substance
347828990
ChemSpider
9533782
BindingDB
28925
ChEMBL
CHEMBL480558

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentAlzheimer's Disease (AD) / Healthy Volunteers (HV)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
PropertyValueSource
Water Solubility0.0765 mg/mLALOGPS
logP1.95ALOGPS
logP3.02Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)8.19Chemaxon
pKa (Strongest Basic)-2.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area66.4 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity72.25 m3·mol-1Chemaxon
Polarizability31.06 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-MSsplash10-00e9-9430000000-3b03841b24f7444d831d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0509000000-663b94b4ad5a324dc751
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-3209000000-18e1eb0a3cf32f5b2a35
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006t-9650000000-41091ee21723b84acfe2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1900000000-10e7434304f8b7fb7d04
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001c-5900000000-5419d094d347f2c33f22
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9200000000-57c1777bb574fb6e02cf
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]-165.55571
predicted
DeepCCS 1.0 (2019)
[M+H]+167.91371
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.00687
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:30 / Updated at June 12, 2020 16:53