Icanbelimod - Moligand™, ≥98% , Agonist of S1P 1 receptor, CAS No.1514888-56-2, Agonist of S1P 1 receptor

CAS: 1514888-56-2 Cat. No.: I610916 分子式: C₂₃H₂₄FN₃O₃ 分子量: 409.45

GRADE & PURITY Moligand™, ≥98%

Synonyms

3-Azetidinecarboxylic acid, 1-((2-fluoro-4-(5-(4-(2-methylpropyl)phenyl)-1,2,4-oxadiazol-3-yl)phenyl)methyl)- | GTPL12098 | AKOS037515529 | compound 2 [WO2015039587A1]

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Icanbelimod (S1p receptor agonist 1) is a potent S1P receptor agonist, exhibits an activity of inducing S1P1 internalization (EC50=9.83 nM). Icanbelimod has the potential for the study of arthritis and EAE (experimental autoimmune encephalitis). Icanbelimod is extracted from patent WO2015039587A1, Compound 2.

Specifications

同義語

3-Azetidinecarboxylic acid, 1-((2-fluoro-4-(5-(4-(2-methylpropyl)phenyl)-1,2,4-oxadiazol-3-yl)phenyl)methyl)- | GTPL12098 | AKOS037515529 | compound 2 [WO2015039587A1]

仕様と純度

Moligand™, ≥98%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

AGONIST

作用メカニズム

Agonist of S1P 1 receptor

純度

≥98%

名前と識別子

• パブケム・シド: 528764935
• カノニカル・スマイル: Fc1c(ccc(c1)c1noc(n1)c1ccc(cc1)CC(C)C)CN1CC(C1)C(=O)O
• IUPAC Name: 1-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
• InChIKey: YBIFMTGYWXNIRZ-UHFFFAOYSA-N
• INCHI: 1S/C23H24FN3O3/c1-14(2)9-15-3-5-16(6-4-15)22-25-21(26-30-22)17-7-8-18(20(24)10-17)11-27-12-19(13-27)23(28)29/h3-8,10,14,19H,9,11-13H2,1-2H3,(H,28,29)
• 異性体SMILES: CC(C)CC1=CC=C(C=C1)C2=NC(=NO2)C3=CC(=C(C=C3)CN4CC(C4)C(=O)O)F
• 分子量: 409.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Azoles
      • Subclass Oxadiazoles
        • Level5 1,2,4-oxadiazoles
          • Level6 Phenyloxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: 1,2,4-oxadiazoles
• Direct Parent: Phenyloxadiazoles
• Alternative Parents: Phenylpropanes Phenylmethylamines Benzylamines Fluorobenzenes Azetidinecarboxylic acids Aralkylamines Heteroaromatic compounds Trialkylamines Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-oxadiazole - Phenylpropane - Phenylmethylamine - Benzylamine - Aralkylamine - Halobenzene - Fluorobenzene - Azetidinecarboxylic acid - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Amino acid - Tertiary aliphatic amine - Tertiary amine - Azetidine - Amino acid or derivatives - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.
• 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

関連ターゲット（人間）

S1PR1 Tclin Sphingosine 1-phosphate receptor 1 (0 Activities)

Discover Target: S1PR1

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 409.500 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 409.18 Da
• Monoisotopic Mass: 409.18 Da
• Topological Polar Surface Area: 79.500 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 578.000
• 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