Ponesimod

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

Identification

Name
Ponesimod
Accession Number
DB12016
Description

Ponesimod has been used in trials studying the treatment of Psoriasis, Chronic GVHD, Pharmacokinetics, Plaque Psoriasis, and Multiple sclerosis, among others.

Type
Small Molecule
Groups
Investigational
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Structure
Thumb
Weight
Average: 460.97
Monoisotopic: 460.1223562
Chemical Formula
C23H25ClN2O4S
Synonyms
  • ACT-128800

Pharmacology

Indication
Not Available
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
Affected organisms
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 phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenol ethers
Sub Class
Not Available
Direct Parent
Phenol ethers
Alternative Parents
Phenoxy compounds / Toluenes / Alkyl aryl ethers / Chlorobenzenes / Aryl chlorides / Thiazolidines / Secondary alcohols / 1,2-diols / Isothioureas / Propargyl-type 1,3-dipolar organic compounds
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Substituents
1,2-diol / Alcohol / Alkyl aryl ether / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Carbonyl group / Carboxylic acid derivative / Chlorobenzene
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Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
5G7AKV2MKP
CAS number
854107-55-4
InChI Key
LPAUOXUZGSBGDU-STDDISTJSA-N
InChI
InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3/b21-12-,25-23-/t17-/m1/s1
IUPAC Name
(2Z,5Z)-5-({3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl}methylidene)-3-(2-methylphenyl)-2-(propylimino)-1,3-thiazolidin-4-one
SMILES
CCC\N=C1/S\C(=C/C2=CC=C(OC[[email protected]](O)CO)C(Cl)=C2)C(=O)N1C1=CC=CC=C1C

References

General References
Not Available
PubChem Compound
11363176
PubChem Substance
347828333
ChemSpider
9538103
BindingDB
50316768
ChEMBL
CHEMBL1096146
ZINC
ZINC000034509627
Wikipedia
Ponesimod

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3Active Not RecruitingTreatmentDisseminated Sclerosis1
3CompletedTreatmentDisseminated Sclerosis1
3TerminatedTreatmentDisseminated Sclerosis1
2Active Not RecruitingTreatmentDisseminated Sclerosis1
2CompletedTreatmentDisseminated Sclerosis1
2CompletedTreatmentPsoriasis1
2CompletedTreatmentPsoriasis Vulgaris (Plaque Psoriasis)1
2TerminatedTreatmentChronic Graft Versus Host Disease1
1CompletedNot AvailableHealthy Volunteers3
1CompletedNot AvailablePharmacokinetics1

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 Solubility0.00626 mg/mLALOGPS
logP4.01ALOGPS
logP4.49ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)13.62ChemAxon
pKa (Strongest Basic)0.91ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area82.36 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity125.69 m3·mol-1ChemAxon
Polarizability49.67 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Drug created on October 20, 2016 15:11 / Updated on June 12, 2020 10:53

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