Selonsertib
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Selonsertib
- DrugBank Accession Number
- DB14916
- Background
Selonsertib is under investigation in clinical trial NCT03053050 (Safety and Efficacy of Selonsertib in Adults With Nonalcoholic Steatohepatitis (NASH) and Bridging (F3) Fibrosis).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 445.502
Monoisotopic: 445.202636584 - Chemical Formula
- C24H24FN7O
- Synonyms
- 5-(4-Cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-methyl-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzamide
- 5-(4-Cyclopropyl-1H-imidazol-l-yl)-2-fluoro-N-(6-(4-isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-4-methylbenzamide
- BENZAMIDE, 5-(4-CYCLOPROPYL-1H-IMIDAZOL-1-YL)-2-FLUORO-4-METHYL-N-(6-(4-(1-METHYLETHYL)-4H-1,2,4-TRIAZOL-3-YL)-2-PYRIDINYL)
- Selonsertib
- External IDs
- GS 4997
- GS-4997
- GS4997
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AMitogen-activated protein kinase kinase kinase 5 inhibitorHumans - 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 phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Imidazoles
- Direct Parent
- Phenylimidazoles
- Alternative Parents
- Pyridyl-1,2,4-triazoles / 2-halobenzoic acids and derivatives / p-Toluamides / Benzamides / Benzoyl derivatives / Fluorobenzenes / N-substituted imidazoles / Imidolactams / Aryl fluorides / Vinylogous halides show 10 more
- Substituents
- 1,2,4-triazole / 1-phenylimidazole / 2-halobenzoic acid or derivatives / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzamide / Benzenoid / Benzoic acid or derivatives show 28 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- NS3988A2TC
- CAS number
- 1448428-04-3
- InChI Key
- YIDDLAAKOYYGJG-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)
- IUPAC Name
- 5-(4-cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-methyl-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzamide
- SMILES
- CC(C)N1C=NN=C1C1=CC=CC(NC(=O)C2=CC(N3C=NC(=C3)C3CC3)=C(C)C=C2F)=N1
References
- General References
- Not Available
- External Links
- ChemSpider
- 44209497
- BindingDB
- 50212258
- ChEMBL
- CHEMBL3916717
- ZINC
- ZINC000149387856
- PDBe Ligand
- NJV
- PDB Entries
- 6oyt
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data3 Terminated Treatment Steatohepatitis, Nonalcoholic 2 somestatus stop reason just information to hide 2 Completed Treatment Alcoholic Hepatitis (AH) 1 somestatus stop reason just information to hide 2 Completed Treatment Diabetic Kidney Disease (DKD) 1 somestatus stop reason just information to hide 2 Completed Treatment Fatty Liver, Non-alcoholic Fatty Liver Disease, NAFLD / Non-Alcoholic Steatohepatitis (NASH) 1 somestatus stop reason just information to hide 2 Completed Treatment Non-Alcoholic Steatohepatitis (NASH) 1 somestatus stop reason just information to hide
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 0.0405 mg/mL ALOGPS logP 3.55 ALOGPS logP 4.1 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 13.86 Chemaxon pKa (Strongest Basic) 5.75 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 90.52 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 146.91 m3·mol-1 Chemaxon Polarizability 45.85 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 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 splash10-0002-0000900000-97e75cdcbecf3b211505 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0ff0-0049700000-3c219e39e2fcb7e39069 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000t-0005900000-8b5b29f67805ec5ea594 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01tc-1119700000-06fb5cd03f57a288826b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03dj-0029200000-92780456924092cfce01 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01q0-0409300000-90f60c1f6735eb438798 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. Plays an important role in the cascades of cellular responses evoked by changes in the environment. Mediates signaling for determination of cell fate such as differentiation and survival. Plays a crucial role in the apoptosis signal transduction pathway through mitochondria-dependent caspase activation. MAP3K5/ASK1 is required for the innate immune response, which is essential for host defense against a wide range of pathogens. Mediates signal transduction of various stressors like oxidative stress as well as by receptor-mediated inflammatory signals, such as the tumor necrosis factor (TNF) or lipopolysaccharide (LPS). Once activated, acts as an upstream activator of the MKK/JNK signal transduction cascade and the p38 MAPK signal transduction cascade through the phosphorylation and activation of several MAP kinase kinases like MAP2K4/SEK1, MAP2K3/MKK3, MAP2K6/MKK6 and MAP2K7/MKK7. These MAP2Ks in turn activate p38 MAPKs and c-jun N-terminal kinases (JNKs). Both p38 MAPK and JNKs control the transcription factors activator protein-1 (AP-1)
- Specific Function
- ATP binding
- Gene Name
- MAP3K5
- Uniprot ID
- Q99683
- Uniprot Name
- Mitogen-activated protein kinase kinase kinase 5
- Molecular Weight
- 154535.405 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at May 20, 2019 14:34 / Updated at October 08, 2024 10:23