GW-493838
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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
- GW-493838
- DrugBank Accession Number
- DB12760
- Background
GW493838 has been used in trials studying the treatment of Neuropathic Pain.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 489.89
Monoisotopic: 489.132758 - Chemical Formula
- C21H21ClFN7O4
- Synonyms
- Not Available
- External IDs
- 493838
- GW-493838 X
- GW493838
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 glycosylamines. These are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Glycosylamines
- Alternative Parents
- 6-aminopurines / Aniline and substituted anilines / Aminopyrimidines and derivatives / Chlorobenzenes / Fluorobenzenes / Aryl chlorides / Aryl fluorides / N-substituted imidazoles / Imidolactams / 1,3,4-oxadiazoles show 11 more
- Substituents
- 1,2-diol / 1,3,4-oxadiazole / 6-aminopurine / Alcohol / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Aryl chloride / Aryl fluoride / Aryl halide show 27 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 93OG0JL22O
- CAS number
- 253124-46-8
- InChI Key
- ZQYJPMPXQLNTPQ-QCUYGVNKSA-N
- InChI
- InChI=1S/C21H21ClFN7O4/c1-21(2,3)20-29-28-18(34-20)15-13(31)14(32)19(33-15)30-8-26-12-16(24-7-25-17(12)30)27-11-5-4-9(22)6-10(11)23/h4-8,13-15,19,31-32H,1-3H3,(H,24,25,27)/t13-,14+,15-,19+/m0/s1
- IUPAC Name
- (2S,3S,4R,5R)-2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-{6-[(4-chloro-2-fluorophenyl)amino]-9H-purin-9-yl}oxolane-3,4-diol
- SMILES
- CC(C)(C)C1=NN=C(O1)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(NC3=CC=C(Cl)C=C3F)N=CN=C12
References
- General References
- Not Available
- External Links
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Neuropathic Pain 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 0.207 mg/mL ALOGPS logP 2.82 ALOGPS logP 2.47 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 12.01 Chemaxon pKa (Strongest Basic) 1.02 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 144.24 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 118.79 m3·mol-1 Chemaxon Polarizability 47.76 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No 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 MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0000900000-ee40e0ffc3706fbf8500 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0041900000-7820b87666cf54a5e4af Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0gxc-5472900000-e9974338c8d5ab35d207 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01ox-0033900000-82b470f4e9a559216655 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9640400000-e98f305e5e5c3d101864 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-eb9ce2db51c70f18830b 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]- 202.90468 predictedDeepCCS 1.0 (2019) [M+H]+ 204.72954 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.33537 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 00:04 / Updated at June 12, 2020 16:53