NAV

Pradigastat

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

Identification

Generic Name
Pradigastat
DrugBank Accession Number
DB12866
Background

Pradigastat has been used in trials studying the treatment of Non-alcoholic Fatty Liver Disease (NAFLD).

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 455.481
Monoisotopic: 455.182061514
Chemical Formula
C25H24F3N3O2
Synonyms
  • Pradigastat
External IDs
  • LCQ 908
  • LCQ-908
  • LCQ-908NXA
  • LCQ908
  • LCQ908-NXA
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
DrugInteraction
Integrate drug-drug
interactions in your software
AcamprosateThe excretion of Acamprosate can be decreased when combined with Pradigastat.
AcyclovirThe excretion of Acyclovir can be decreased when combined with Pradigastat.
AllopurinolThe excretion of Allopurinol can be decreased when combined with Pradigastat.
Aminohippuric acidThe excretion of Aminohippuric acid can be decreased when combined with Pradigastat.
AvibactamThe excretion of Avibactam can be decreased when combined with Pradigastat.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Phenylpyridines
Direct Parent
Phenylpyridines
Alternative Parents
Aminopyridines and derivatives / Primary aromatic amines / Benzene and substituted derivatives / Heteroaromatic compounds / Amino acids / Secondary amines / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organofluorides
show 4 more
Substituents
2-phenylpyridine / Alkyl fluoride / Alkyl halide / Amine / Amino acid / Amino acid or derivatives / Aminopyridine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid
show 16 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
2U23G6VNUZ
CAS number
956136-95-1
InChI Key
GXALXAKNHIROPE-QAQDUYKDSA-N
InChI
InChI=1S/C25H24F3N3O2/c26-25(27,28)23-12-10-21(15-30-23)31-20-9-11-22(29-14-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-24(32)33/h5-12,14-17,31H,1-4,13H2,(H,32,33)/t16-,17-
IUPAC Name
2-[(1r,4r)-4-[4-(5-{[6-(trifluoromethyl)pyridin-3-yl]amino}pyridin-2-yl)phenyl]cyclohexyl]acetic acid
SMILES
OC(=O)C[C@H]1CC[C@@H](CC1)C1=CC=C(C=C1)C1=NC=C(NC2=CN=C(C=C2)C(F)(F)F)C=C1

References

General References
Not Available
PubChem Compound
53387035
PubChem Substance
347829024
ChemSpider
28600522
BindingDB
50502586
ChEMBL
CHEMBL2364624

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
3CompletedTreatmentFamilial Chylomicronemia Syndrome (FCS)1
3TerminatedTreatmentFamilial Chylomicronemia Syndrome (FCS) (HLP Type I)1
2CompletedTreatmentFatty Liver, Non-alcoholic Fatty Liver Disease, NAFLD1
2CompletedTreatmentFunctional Constipation (FC)1
2CompletedTreatmentNon Familial Chylocmicronemia Syndrome (Non-FCS)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 Solubility0.000507 mg/mLALOGPS
logP6.12ALOGPS
logP5.28Chemaxon
logS-6ALOGPS
pKa (Strongest Acidic)5.03Chemaxon
pKa (Strongest Basic)4.31Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area75.11 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity117.6 m3·mol-1Chemaxon
Polarizability47 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-0a4r-0000900000-6e281e202cd7e924e0da
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0001900000-98a422c76887e62de1fb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-0002900000-f4393b05650ef537c65a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gvo-0004900000-60193e3e870527d89d5c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-0019200000-db34e92adde44d18dad7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0wou-7105900000-9f88e7d25014ebf04a4c
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-197.37262
predicted
DeepCCS 1.0 (2019)
[M+H]+199.76819
predicted
DeepCCS 1.0 (2019)
[M+Na]+205.68071
predicted
DeepCCS 1.0 (2019)

Transporters

Details1. Solute carrier family 22 member 8
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Inhibitor
General Function
Sodium-independent organic anion transmembrane transporter activity
Specific Function
Plays an important role in the excretion/detoxification of endogenous and exogenous organic anions, especially from the brain and kidney. Involved in the transport basolateral of steviol, fexofenad...
Gene Name
SLC22A8
Uniprot ID
Q8TCC7
Uniprot Name
Solute carrier family 22 member 8
Molecular Weight
59855.585 Da
References
  1. Huo X, Liu K: Renal organic anion transporters in drug-drug interactions and diseases. Eur J Pharm Sci. 2018 Jan 15;112:8-19. doi: 10.1016/j.ejps.2017.11.001. Epub 2017 Nov 8. [Article]

Drug created at October 21, 2016 00:51 / Updated at July 18, 2023 22:57