HA155 - Moligand™, ≥98% , CAS No.1312201-00-5

CAS: 1312201-00-5 Cat. No.: H647467 分子式: C₂₄H₁₉BFNO₅S 分子量: 463.29

GRADE & PURITY Moligand™, ≥98%

Synonyms

B-[4-[[4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-5-thiazolidinylidene]methyl]phenoxy]methyl]phenyl]-boronic acid | Boronic acid, B-[4-[[4-[(Z)-[3-[(4-fluorophenyl)Methyl]-2,4-dioxo-5-thiazolidinylidene]Methyl]phenoxy]Methyl]phenyl]- | Boronic acid, B-[4-[[

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

同義語

B-[4-[[4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-5-thiazolidinylidene]methyl]phenoxy]methyl]phenyl]-boronic acid | Boronic acid, B-[4-[[4-[(Z)-[3-[(4-fluorophenyl)Methyl]-2,4-dioxo-5-thiazolidinylidene]Methyl]phenoxy]Methyl]phenyl]- | Boronic acid, B-[4-[[

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

HA-155 is a potent and selective autotaxin (ATX) inhibitor with an IC 50 of 5.7 nM.

保管条件

Protected from light,Store at -20°C,Argon charged

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

INHIBITOR

純度

≥98%

名前と識別子

• カノニカル・スマイル: B(C1=CC=C(C=C1)COC2=CC=C(C=C2)C=C3C(=O)N(C(=O)S3)CC4=CC=C(C=C4)F)(O)O
• IUPAC Name: [4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid
• InChIKey: BRWUZCBSWABPMR-XKZIYDEJSA-N
• INCHI: 1S/C24H19BFNO5S/c26-20-9-3-17(4-10-20)14-27-23(28)22(33-24(27)29)13-16-5-11-21(12-6-16)32-15-18-1-7-19(8-2-18)25(30)31/h1-13,30-31H,14-15H2/b22-13-
• 異性体SMILES: B(C1=CC=C(C=C1)COC2=CC=C(C=C2)/C=C\3/C(=O)N(C(=O)S3)CC4=CC=C(C=C4)F)(O)O
• 分子量: 463.29
• Reaxy-Rn: 20587711
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20587711&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Thiazolidinediones Alkyl aryl ethers Fluorobenzenes Aryl fluorides Dicarboximides Thiocarbamic acid derivatives Tertiary amines Amino acids and derivatives Boronic acids Organic metalloid salts Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organometalloid compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Fluorobenzene - Halobenzene - Thiazolidinedione - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Dicarboximide - Thiazolidine - Amino acid or derivatives - Boronic acid derivative - Boronic acid - Thiocarbamic acid derivative - Tertiary amine - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic metalloid salt - Ether - Organic oxygen compound - Organohalogen compound - Organic metalloid moeity - Carbonyl group - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• 説明: 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.
• 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）

ENPP2 Tchem Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (2 Activities)

Discover Target: ENPP2

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

• 感度: Light sensitive
• 分子量: 463.300 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 463.106 Da
• Monoisotopic Mass: 463.106 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 714.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

XLogP3