This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- GSK-2636771
- DrugBank Accession Number
- DB11795
- Background
GSK2636771 has been used in trials studying the treatment of CANCER, LYMPHOMA, Solid Neoplasm, Recurrent Solid Neoplasm, and Advanced Malignant Neoplasm, among others.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for GSK-2636771 (DB11795)
- Weight
- Average: 433.431
Monoisotopic: 433.161326069 - Chemical Formula
- C22H22F3N3O3
- Synonyms
- Not Available
- External IDs
- GSK2636771
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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.
Drug Interaction Integrate drug-drug
interactions in your softwareAmbroxol The risk or severity of methemoglobinemia can be increased when GSK-2636771 is combined with Ambroxol. Articaine The risk or severity of methemoglobinemia can be increased when GSK-2636771 is combined with Articaine. Benzocaine The risk or severity of methemoglobinemia can be increased when GSK-2636771 is combined with Benzocaine. Benzyl alcohol The risk or severity of methemoglobinemia can be increased when GSK-2636771 is combined with Benzyl alcohol. Bupivacaine The risk or severity of methemoglobinemia can be increased when GSK-2636771 is combined with Bupivacaine. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Trifluoromethylbenzenes
- Direct Parent
- Trifluoromethylbenzenes
- Alternative Parents
- Benzimidazoles / Dialkylarylamines / Toluenes / N-substituted imidazoles / Morpholines / Heteroaromatic compounds / Amino acids / Oxacyclic compounds / Azacyclic compounds / Monocarboxylic acids and derivatives show 7 more
- Substituents
- Alkyl fluoride / Alkyl halide / Amine / Amino acid / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzimidazole / Carboxylic acid show 25 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- DW94IAT0LS
- CAS number
- 1372540-25-4
- InChI Key
- XTKLTGBKIDQGQL-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H22F3N3O3/c1-13-15(4-3-5-18(13)22(23,24)25)12-28-14(2)26-20-17(21(29)30)10-16(11-19(20)28)27-6-8-31-9-7-27/h3-5,10-11H,6-9,12H2,1-2H3,(H,29,30)
- IUPAC Name
- 2-methyl-1-{[2-methyl-3-(trifluoromethyl)phenyl]methyl}-6-(morpholin-4-yl)-1H-1,3-benzodiazole-4-carboxylic acid
- SMILES
- CC1=NC2=C(C=C(C=C2N1CC1=C(C)C(=CC=C1)C(F)(F)F)N1CCOCC1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 56949517
- PubChem Substance
- 347828144
- ChemSpider
- 27289074
- BindingDB
- 50059637
- ChEMBL
- CHEMBL3188551
- ZINC
- ZINC000077024226
Clinical Trials
- Clinical Trials
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 0.0114 mg/mL ALOGPS logP 3.95 ALOGPS logP 2.64 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 2.79 Chemaxon pKa (Strongest Basic) 6.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 67.59 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 110.69 m3·mol-1 Chemaxon Polarizability 42.32 Å3 Chemaxon Number of Rings 4 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 MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0000900000-025d39d19fd3e9c1b79f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0006900000-fdc58c4237be3776c018 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01q9-0060900000-c36c6ddd5eef90814560 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0039200000-2163e4e9808c4ca89fa7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0uyl-0407900000-843382673ee90d419e90 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-c0da1cf0ee424b8bb99e 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]- 193.69212 predictedDeepCCS 1.0 (2019) [M+H]+ 196.05013 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.94312 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 20:48 / Updated at June 12, 2020 16:53