NAV

Selonsertib

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

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
3D
Similar Structures
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
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
ChemSpider
44209497
BindingDB
50212258
ChEMBL
CHEMBL3916717
ZINC
ZINC000149387856
PDBe Ligand
NJV
PDB Entries
6oyt

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3TerminatedTreatmentNon Alcoholic Steatohepatitis (NASH)2
2CompletedTreatmentAlcoholic Hepatitis (AH)1
2CompletedTreatmentDiabetic Kidney Disease (DKD)1
2CompletedTreatmentFatty Liver, Non-alcoholic Fatty Liver Disease, NAFLD / Non Alcoholic Steatohepatitis (NASH)1
2CompletedTreatmentNon Alcoholic Steatohepatitis (NASH)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
PropertyValueSource
Water Solubility0.0405 mg/mLALOGPS
logP3.55ALOGPS
logP4.1Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)13.86Chemaxon
pKa (Strongest Basic)5.75Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area90.52 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity146.91 m3·mol-1Chemaxon
Polarizability45.85 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0000900000-97e75cdcbecf3b211505
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ff0-0049700000-3c219e39e2fcb7e39069
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000t-0005900000-8b5b29f67805ec5ea594
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01tc-1119700000-06fb5cd03f57a288826b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dj-0029200000-92780456924092cfce01
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01q0-0409300000-90f60c1f6735eb438798
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 14:34 / Updated at September 12, 2023 18:32