MBX-2982
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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
- MBX-2982
- DrugBank Accession Number
- DB12345
- Background
MBX-2982 has been used in trials studying the treatment of Diabetes.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 448.55
Monoisotopic: 448.179378599 - Chemical Formula
- C22H24N8OS
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Tetrazoles
- Direct Parent
- Phenyltetrazoles and derivatives
- Alternative Parents
- Phenoxy compounds / Phenol ethers / Dialkylarylamines / Aminopyrimidines and derivatives / Alkyl aryl ethers / 2,4-disubstituted thiazoles / Piperidines / Heteroaromatic compounds / Azacyclic compounds / Hydrocarbon derivatives
- Substituents
- 2,4-disubstituted 1,3-thiazole / Alkyl aryl ether / Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Dialkylarylamine / Ether / Heteroaromatic compound
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- B5TRY67L51
- CAS number
- 1037792-44-1
- InChI Key
- NFTMKHWBOINJGM-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3
- IUPAC Name
- 5-ethyl-2-[4-(4-{[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]methyl}-1,3-thiazol-2-yl)piperidin-1-yl]pyrimidine
- SMILES
- CCC1=CN=C(N=C1)N1CCC(CC1)C1=NC(COC2=CC=C(C=C2)N2C=NN=N2)=CS1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25025505
- PubChem Substance
- 347828602
- ChemSpider
- 28189063
- BindingDB
- 50013909
- ChEMBL
- CHEMBL3260505
- ZINC
- ZINC000073069252
- PDBe Ligand
- 8VP
- PDB Entries
- 7wcm
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Active Not Recruiting Basic Science Type 1 Diabetes Mellitus 1 2 Completed Treatment Diabetes 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 0.0375 mg/mL ALOGPS logP 3.45 ALOGPS logP 3.53 Chemaxon logS -4.1 ALOGPS pKa (Strongest Basic) 3.09 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 94.74 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 125.67 m3·mol-1 Chemaxon Polarizability 48.65 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes 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 splash10-0002-0010900000-baa71e5e1a6613a1e2be Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-05fv-0002900000-337831543202a9321064 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udj-0000900000-be228b9634159d70a9d0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014l-0014900000-865990482aa0441930ad Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0kfx-0403900000-6cba211dd9b8f0ff3e2d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0159-2924800000-a284981cb5f61da985f2 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]- 229.4078443 predictedDarkChem Lite v0.1.0 [M-H]- 199.07616 predictedDeepCCS 1.0 (2019) [M+H]+ 229.8028443 predictedDarkChem Lite v0.1.0 [M+H]+ 201.43416 predictedDeepCCS 1.0 (2019) [M+Na]+ 229.1818443 predictedDarkChem Lite v0.1.0 [M+Na]+ 208.29831 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 22:01 / Updated at June 12, 2020 16:53