Siponimod (BAF312) - Moligand™, 10mM in DMSO , Sphingosine 1-phosphate receptor Edg-1 agonist, CAS No.1230487-00-9, Sphingosine 1-phosphate receptor Edg-1 agonist

CAS: 1230487-00-9 Cat. No.: S420998 Formula: C29H35F3N2O3 Peso molecolare: 516.6 PubChem CID: 44599207
Disponibile su ordine
GRADE & PURITY Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools. 10mM in DMSO
Synonyms
3-Azetidinecarboxylic acid, 1-[[4-[(1E)-1-[[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]imino]ethyl]-2-ethylphenyl]methyl]- | (Z)-4-Cyano-5-((3,5-dichloropyridin-4-yl)thio)-N-(4-(methylsulfonyl)phenyl)thiophene-2-carbimidic acid | BAF-312(SiponiMod) |
Storage
Store at -80°C
Shipped In
Dry ice packs + Cold packs
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Size
Germania (EU)
USA*
Price
Qty
1ml
S420998-1ml
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1 Disponibile

143,09€

209,91€
Salva 66,82 € (31.83%)
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Why this grade

Moligand™, 10mM in DMSO Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at -80°C Ships Dry ice packs + Cold packs Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Panoramica

Information

Siponimod (BAF312) BAF312 (Siponimod) is a next-generation S1P receptor agonist, selective for S1P1 and S1P5 receptors with EC50 of 0.39 nM and 0.98 nM, exhibits >1000-fold selectivity over S1P2, S1P3 and S1P4 receptors. Phase 3.

Targets

S1P1 receptor ; S1P5 receptor 0.39 nM(EC50); 0.98 nM(EC50)

In vitro

BAF312 (Siponimod) is a potent and selective S1P receptor agonist, with EC50 of 0.39 nM and 0.98 nM for S1P1 and S1P5receptors, exhibits >1000-fold selectivity over S1P2, S1P3 and S1P4 receptors. BAF312 (1 h at 1 μM) promotes prominent internalization of S1P1 receptors by 91%.

In vivo

BAF312 effectively suppresses encephalomyelitis (EAE) in rats by internalizing S1P1 receptors, rendering them insensitive to the egress signal from lymph nodes. BAF312 significantly reduces clinical scores when dosed prophylactically or therapeutically in mice at 0.3 mg/kg.

Cell Research(from reference)

Cell lines:CHO 

Concentrations:~1 μM 

Incubation Time:1 h 

Specifications

Sinonimi
3-Azetidinecarboxylic acid, 1-[[4-[(1E)-1-[[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]imino]ethyl]-2-ethylphenyl]methyl]- | (Z)-4-Cyano-5-((3,5-dichloropyridin-4-yl)thio)-N-(4-(methylsulfonyl)phenyl)thiophene-2-carbimidic acid | BAF-312(SiponiMod) |
Specifiche e purezza
Moligand™, 10mM in DMSO
Meccanismi biochimici e fisiologici
BAF312 (Siponimod) is a next-generation S1P receptor agonist, selective for S1P1 and S1P5 receptors with EC50 of 0.39 nM and 0.98 nM, exhibits >1000-fold selectivity over S1P2, S1P3 and S1P4 receptors. Phase 3.
Condizioni di conservazione di stoccaggio
Store at -80°C
Spedito in
Dry ice packs + Cold packs
Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.
Grado
Moligand™
Tipo di azione
AGONIST
Meccanismo d'azione
Sphingosine 1-phosphate receptor Edg-1 agonist
Proprietà del prodotto
ALogP
3.834
Legame rotabile
10
Nomi e identificatori
Pubchem Sid
Sorrisi canonici
CCC1=C(C=CC(=C1)C(=NOCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)C)CN4CC(C4)C(=O)O
IUPAC Name
1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid
InChIKey
KIHYPELVXPAIDH-HNSNBQBZSA-N
INCHI
1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+
Isomeri SMILES
CCC1=C(C=CC(=C1)/C(=N/OCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)/C)CN4CC(C4)C(=O)O
PubChem CID
44599207
Peso molecolare
516.6

Documentazione

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassBenzenoids
ClasseBenzene and substituted derivatives
SubclassTrifluoromethylbenzenes
Intermediate Tree Nodes Not available
Direct ParentTrifluoromethylbenzenes
Alternative Parents Phenylmethylamines  Benzylamines  Azetidinecarboxylic acids  Aralkylamines  Trialkylamines  Amino acids  Monocarboxylic acids and derivatives  Carboxylic acids  Azacyclic compounds  Organopnictogen compounds  Organofluorides  Organic oxides  Hydrocarbon derivatives  Carbonyl compounds  Alkyl fluorides  
Molecular FrameworkAromatic heteromonocyclic compounds
Substituents Trifluoromethylbenzene - Benzylamine - Phenylmethylamine - Azetidinecarboxylic acid - Aralkylamine - Amino acid or derivatives - Azetidine - Amino acid - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
DescrizioneThis compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
External Descriptors Not available
Struttura 3D
Modello di struttura chimica interattiva





Obiettivi associati (umani)
S1PR5 Tclin Sphingosine 1-phosphate receptor 5 (2 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
S1PR4 Tclin Sphingosine 1-phosphate receptor 4 (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
S1PR1 Tclin Sphingosine 1-phosphate receptor 1 (2 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
S1PR3 Tclin Sphingosine 1-phosphate receptor 3 (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
S1PR4 Tclin Sphingosine 1-phosphate receptor Edg-6 (1041 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
S1PR3 Tclin Sphingosine 1-phosphate receptor Edg-3 (2543 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
S1PR5 Tclin Sphingosine 1-phosphate receptor Edg-8 (813 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Homo sapiens (32628 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Caco-2 (12174 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Obiettivi associati (non umani)
Hdac6 Histone deacetylase 6 (222 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rhesus monkey (3147 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
rep Replicase polyprotein 1ab (378 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasma (328 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Heart (171 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Meccanismi d'azione
Certificati (CoA, COO, BSE/TSE e tabella di analisi)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Proprietà chimiche e fisiche
DMSO (mg/mL) Solubilità massima100
DMSO (mM) Solubilità massima193.5733643
Acqua (mg/mL) Solubilità massima<1
Punto di fusione (°C)154 - 157°C
Peso molecolare516.600 g/mol
XLogP34.800
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass516.26 Da
Monoisotopic Mass516.26 Da
Topological Polar Surface Area62.100 Ų
Heavy Atom Count37
Formal Charge0
Complexity777.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds1
Covalently-Bonded Unit Count1
Calcolatori di soluzioni
Recensioni

Recensioni dei clienti

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