GSI-136
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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
- 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
- Weight
- Average: 311.84
Monoisotopic: 311.0416635 - Chemical Formula
- C11H18ClNO3S2
- Synonyms
- Not Available
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 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
- External Links
- PubChem Compound
- 11358855
- PubChem Substance
- 347828990
- ChemSpider
- 9533782
- BindingDB
- 28925
- ChEMBL
- CHEMBL480558
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Treatment Alzheimer'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
Property Value Source Water Solubility 0.0765 mg/mL ALOGPS logP 1.95 ALOGPS logP 3.02 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 8.19 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.4 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 72.25 m3·mol-1 Chemaxon Polarizability 31.06 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No 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 splash10-00e9-9430000000-3b03841b24f7444d831d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0509000000-663b94b4ad5a324dc751 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-3209000000-18e1eb0a3cf32f5b2a35 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-006t-9650000000-41091ee21723b84acfe2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-1900000000-10e7434304f8b7fb7d04 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001c-5900000000-5419d094d347f2c33f22 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9200000000-57c1777bb574fb6e02cf 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]- 165.55571 predictedDeepCCS 1.0 (2019) [M+H]+ 167.91371 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.00687 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 00:30 / Updated at June 12, 2020 16:53