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
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
  • ACT-128800
Categories
UNII
5G7AKV2MKP
CAS number
854107-55-4
Weight
Average: 460.97
Monoisotopic: 460.1223562
Chemical Formula
C23H25ClN2O4S
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[C@H](O)CO)C(Cl)=C2)C(=O)N1C1=CC=CC=C1C

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

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

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedNot AvailableHealthy Volunteers3
1CompletedNot AvailablePharmacokinetics1
1CompletedNot AvailableSafety and Tolerability1
2Active Not RecruitingTreatmentDisseminated Sclerosis / Relapsing Remitting Multiple Sclerosis (RRMS)1
2CompletedTreatmentPsoriasis1
2CompletedTreatmentPsoriasis Vulgaris (Plaque Psoriasis)1
2CompletedTreatmentRelapsing Remitting Multiple Sclerosis (RRMS)1
2TerminatedTreatmentChronic Graft Versus Host Disease1
3Active Not RecruitingTreatmentDisseminated Sclerosis / Relapsing Multiple Sclerosis (RMS)1
3Enrolling by InvitationTreatmentDisseminated Sclerosis1
3RecruitingTreatmentDisseminated Sclerosis1

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

Taxonomy

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
show 8 more
Substituents
Phenoxy compound / Phenol ether / Alkyl aryl ether / Halobenzene / Chlorobenzene / Toluene / Aryl chloride / Aryl halide / Monocyclic benzene moiety / Thiazolidine
show 21 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:11 / Updated on August 02, 2018 06:32