Ceralifimod - Moligand™,≥97% , CAS No.891859-12-4

CAS: 891859-12-4 Cat. No.: C178045 Fórmula: C₂₇H₃₃NO₄ Peso molecular: 435.56

GRADE & PURITY Moligand™, ≥97%

Synonyms

AS-35225 | Q27274973 | SB16837 | BZ2O8A84A4 | 1-({6-[(2-methoxy-4-propylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl}methyl)azetidine-3-carboxylic acid | 1-[[3,4-dihydro-6-[(2-methoxy-4-propylphenyl)methoxy]-1-methyl-2-naphthalenyl]methyl]-3-azetid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Ceralifimod is selective, high potent agonist for sphingosine 1-phosphate receptors 1 and 5, with EC50s of 27.3, 334 pM for human S1P receptor 1 and 5, respectively

Specifications

Sinónimos

AS-35225 | Q27274973 | SB16837 | BZ2O8A84A4 | 1-({6-[(2-methoxy-4-propylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl}methyl)azetidine-3-carboxylic acid | 1-[[3,4-dihydro-6-[(2-methoxy-4-propylphenyl)methoxy]-1-methyl-2-naphthalenyl]methyl]-3-azetid

Especificações e pureza

Moligand™,≥97%

Mecanismos bioquímicos e fisiológicos

Highly potent and selective S1P1 and S1P5 agonists (EC50 values of 0.027 and 0.33 nM in cAMP assays, respectively). K values for S1P5, S1P1, S1P4, S1P2, and S1P3 are 0.574, 0.626, 28.7, >5450, and >5630 nM, respectively. Reduces peripheral lymphocyte coun

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

AGONIST

Pureza

≥97%

Nomes e identificadores

• Sorrisos canónicos: CCCC1=CC(=C(C=C1)COC2=CC3=C(C=C2)C(=C(CC3)CN4CC(C4)C(=O)O)C)OC
• IUPAC Name: 1-[[6-[(2-methoxy-4-propylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
• InChIKey: QDDQIPUKAXBMBX-UHFFFAOYSA-N
• INCHI: 1S/C27H33NO4/c1-4-5-19-6-7-22(26(12-19)31-3)17-32-24-10-11-25-18(2)21(9-8-20(25)13-24)14-28-15-23(16-28)27(29)30/h6-7,10-13,23H,4-5,8-9,14-17H2,1-3H3,(H,29,30)
• SMILES isoméricas: CCCC1=CC(=C(C=C1)COC2=CC3=C(C=C2)C(=C(CC3)CN4CC(C4)C(=O)O)C)OC
• Peso molecular: 435.56
• Reaxy-Rn: 11438727
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11438727&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Phenylpropanes Phenoxy compounds Methoxybenzenes Anisoles Azetidinecarboxylic acids Alkyl aryl ethers Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Phenylpropane - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Azetidinecarboxylic acid - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Azetidine - Amino acid - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Amine - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Alvos associados (humanos)

S1PR5 Tclin Sphingosine 1-phosphate receptor 5 (2 Activities)

Discover Target: S1PR5

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

S1PR4 Tclin Sphingosine 1-phosphate receptor 4 (1 Activities)

Discover Target: S1PR4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

S1PR1 Tclin Sphingosine 1-phosphate receptor 1 (3 Activities)

Discover Target: S1PR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

S1PR4 Tclin Sphingosine 1-phosphate receptor Edg-6 (1041 Activities)

Discover Target: S1PR4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

S1PR3 Tclin Sphingosine 1-phosphate receptor Edg-3 (2543 Activities)

Discover Target: S1PR3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

S1PR2 Tchem Sphingosine 1-phosphate receptor Edg-5 (1593 Activities)

Discover Target: S1PR2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

S1PR1 Tclin Sphingosine 1-phosphate receptor Edg-1 (5806 Activities)

Discover Target: S1PR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

S1PR5 Tclin Sphingosine 1-phosphate receptor Edg-8 (813 Activities)

Discover Target: S1PR5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Alvos associados (não humanos)

Mus musculus (284745 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cynomolgus monkey (4946 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasma (328 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 4.36, Max Conc. mM: 10 with gentle warming
• Peso molecular: 435.600 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 435.241 Da
• Monoisotopic Mass: 435.241 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 671.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1