(E/Z)-HA155 - ≥98% , CAS No.1229652-22-5

CAS: 1229652-22-5 Cat. No.: H412932 Molecular Weight: 463.29

GRADE & PURITY ≥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

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

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-[[

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

HA155 (Autotaxin Inhibitor IV), a boronic acid-based compound, inhibits autotaxin with IC50 of 5.7 nM by selectively binding to its catalytic threonine.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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-
• Isomeric 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
• Molecular Weight: 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
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

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)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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