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Ponesimod

CAT: 1568-C13286-02Size: 10 mM / 1 mLDry Ice: YesHazardous: No
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CAT#:1568-C13286-02Size:10 mM / 1 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
854107-55-4
Synonyms
ACT-128800
SKU
C13286-5mg
Target
S1P Receptor
Applications
GPCR & G Protein
Smiles
CCCN=C1N (C (=O) C (=CC2=CC (=C (C=C2) OCC (CO) O) Cl) S1) C3=CC=CC=C3C
Molecular Formula
C23H25ClN2O4S
Additionnal Information
Ponesimod (ACT-128800) is an orally active, selective sphingosine-1-phosphate receptor 1 (S1P1) immunomodulator with EC50 of 5.7 nM.
Storage Conditions
2 years -80 in solvent

Chemical Information

Ponesimod

Ponesimod is a Sphingosine 1-phosphate Receptor Modulator. The mechanism of action of ponesimod is as a Sphingosine 1-Phosphate Receptor Modulator.

CAS Number854107-55-4
PubChem CID11363176
IUPAC Name(5Z)-5-[[3-chloro-4-[(2R)-2,3-dihydroxypropoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one
Molecular FormulaC23H25ClN2O4S
Molecular Weight461.0
XLogP4.6
Topological Polar Surface Area108
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity674
SMILES
CCCN=C1N(C(=O)/C(=C/C2=CC(=C(C=C2)OC[C@@H](CO)O)Cl)/S1)C3=CC=CC=C3C
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
InChIKey
LPAUOXUZGSBGDU-ULCCENQXSA-N
Chemical Structure
2D Structure
2D structure of Ponesimod
CAS: 854107-55-4
CID: 11363176
Formula: C23H25ClN2O4S
MW: 461.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight461.0
XLogP34.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass460.1223562
Monoisotopic Mass460.1223562
Topological Polar Surface Area108 Ų
Heavy Atom Count31
Formal Charge0
Complexity674
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CS-O-64912Ponesimod-d7

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