NAV

Seladelpar

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

Identification

Generic Name
Seladelpar
DrugBank Accession Number
DB12390
Background

Seladelpar (MBX-8025) has been used in trials studying the treatment of Hyperlipidemia.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 444.47
Monoisotopic: 444.121829504
Chemical Formula
C21H23F3O5S
Synonyms
  • Seladelpar
External IDs
  • (+)-MBX-8025
  • MBX-8025
  • RWJ-800025
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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 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.
Not Available
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Seladelpar lysineN1429130KR928821-40-3WTKSWPYGZDCUNQ-JZXFCXSPSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenoxyacetic acid derivatives
Direct Parent
Phenoxyacetic acid derivatives
Alternative Parents
Trifluoromethylbenzenes / Thiophenol ethers / Phenoxy compounds / Phenol ethers / Toluenes / Alkyl aryl ethers / Alkylarylthioethers / Sulfenyl compounds / Carboxylic acids / Dialkyl ethers
show 6 more
Substituents
Alkyl aryl ether / Alkyl fluoride / Alkyl halide / Alkylarylthioether / Aromatic homomonocyclic compound / Aryl thioether / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Dialkyl ether
show 17 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
7C00L34NB9
CAS number
851528-79-5
InChI Key
JWHYSEDOYMYMNM-QGZVFWFLSA-N
InChI
InChI=1S/C21H23F3O5S/c1-3-27-17(11-28-16-6-4-15(5-7-16)21(22,23)24)13-30-18-8-9-19(14(2)10-18)29-12-20(25)26/h4-10,17H,3,11-13H2,1-2H3,(H,25,26)/t17-/m1/s1
IUPAC Name
2-(4-{[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl}-2-methylphenoxy)acetic acid
SMILES
CCO[C@H](COC1=CC=C(C=C1)C(F)(F)F)CSC1=CC=C(OCC(O)=O)C(C)=C1

References

General References
Not Available
PubChem Compound
11236126
PubChem Substance
347828637
ChemSpider
9411171
BindingDB
50213714
ChEMBL
CHEMBL230158
ZINC
ZINC000028704627
PDBe Ligand
KKB
Wikipedia
Seladelpar
PDB Entries
8hun / 8huo / 8hup

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
3CompletedTreatmentPrimary Biliary Cholangitis2
3RecruitingTreatmentPrimary Biliary Cholangitis3
2CompletedTreatmentHomozygous Familial Hypercholesterolaemia (HoFH)1
2CompletedTreatmentHyperlipidemias1
2CompletedTreatmentPrimary Biliary Cholangitis1

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 Solubility0.00102 mg/mLALOGPS
logP4.48ALOGPS
logP5.07Chemaxon
logS-5.6ALOGPS
pKa (Strongest Acidic)3.58Chemaxon
pKa (Strongest Basic)-4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area64.99 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity108.6 m3·mol-1Chemaxon
Polarizability44.04 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-00kk-1890200000-c5475b287d5ee26f7775
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f7a-0497100000-8639b1fc8162fe3ff6e1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fs9-0492200000-2147ebfb3466910821bf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dr-0940000000-d7247a6d74486972ffc2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-06r2-4894400000-f0bfb2326ee2860d677d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-3910000000-cf08052c05c0b225eed6
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]-196.46059
predicted
DeepCCS 1.0 (2019)
[M+H]+198.81859
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.91173
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:11 / Updated at September 28, 2023 05:47