HA 130 - ≥98%(HPLC) , CAS No.1229652-21-4

CAS: 1229652-21-4 Cat. No.: H287613 Summenformel: C₂₄H₁₉BFNO₅S Molekulargewicht: 463.29

GRADE & PURITY ≥98%(HPLC)

Synonyms

B-[3-[[4-[[3-[(4-Fluorophenyl)methyl]-2,4-dioxo-5-thiazolidinylidene]methyl]phenoxy]methyl]phenyl]-boronic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

B-[3-[[4-[[3-[(4-Fluorophenyl)methyl]-2,4-dioxo-5-thiazolidinylidene]methyl]phenoxy]methyl]phenyl]-boronic acid

Spezifikationen & Reinheit

≥98%(HPLC)

Biochemische und physiologische Mechanismen

Potent and selective autotaxin inhibitor (IC50= 28 nM). Binds and inhibits autotaxin reversibly. Displays no activity against the proteasome, recombinant NPP1 or alkaline phosphatase. Inhibits ATX-mediated cell migration in an A2058 melanoma cell assay.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

INHIBITOR

Reinheit

≥98%(HPLC)

Namen und Kennungen

• Kanonisches Lächeln: B(C1=CC(=CC=C1)COC2=CC=C(C=C2)C=C3C(=O)N(C(=O)S3)CC4=CC=C(C=C4)F)(O)O
• IUPAC Name: [3-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid
• InChIKey: VTNKMYWFWQTEHE-XKZIYDEJSA-N
• INCHI: 1S/C24H19BFNO5S/c26-20-8-4-17(5-9-20)14-27-23(28)22(33-24(27)29)13-16-6-10-21(11-7-16)32-15-18-2-1-3-19(12-18)25(30)31/h1-13,30-31H,14-15H2/b22-13-
• Isomere SMILES: B(C1=CC(=CC=C1)COC2=CC=C(C=C2)/C=C\3/C(=O)N(C(=O)S3)CC4=CC=C(C=C4)F)(O)O
• Molekulargewicht: 463.29
• Reaxy-Rn: 20587714
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20587714&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

ENPP2 Tchem Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (1 Activities)

Discover Target: ENPP2

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

ENPP2 Tchem Autotaxin (2645 Activities)

Discover Target: ENPP2

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

MeWo (235 Activities)

Explore this target

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

Zugehörige Ziele (nicht menschlich)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:DMSO, Max Conc. mg/mL: 46.33, Max Conc. mM: 100
• Molekulargewicht: 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: 722.000
• 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