H2L5186303 - Moligand™, ≥98%(HPLC) , Antagonist of LPA 2 receptor;Antagonist of LPA 3 receptor, CAS No.139262-76-3, Antagonist of LPA 2 receptor;Antagonist of LPA 3 receptor

CAS: 139262-76-3 Cat. No.: H287312 Molecular Weight: 488.45

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

(Z,Z)-4,4'-[1,3-Phenylenebis(oxy-4,1-phenyleneimino)]bis[4-oxo-2-butenoic acid | (2Z,2'Z)-4,4'-(((1,3-phenylenebis(oxy))bis(4,1-phenylene))bis(azanediyl))bis(4-oxobut-2-enoic acid)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(Z, Z)-4, 4'-[1, 3-Phenylenebis(oxy-4, 1-phenyleneimino)]bis[4-oxo-2-butenoic acid | (2Z, 2'Z)-4, 4'-(((1, 3-phenylenebis(oxy))bis(4, 1-phenylene))bis(azanediyl))bis(4-oxobut-2-enoic acid)

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent and selective lysophosphatidic acid 2 (LPA2) receptor antagonist (IC50values are 8.9, 1230 and 27354 nM for LPA2, LPA3and LPA1receptors respectively, in a LPA-elicited calcium mobilization assay).H2L5186303 is specific antagonist of the lysophospha

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.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of LPA 2 receptor;Antagonist of LPA 3 receptor

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504772613
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772613
• Canonical Smiles: C1=CC(=CC(=C1)OC2=CC=C(C=C2)NC(=O)C=CC(=O)O)OC3=CC=C(C=C3)NC(=O)C=CC(=O)O
• IUPAC Name: (Z)-4-[4-[3-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]phenoxy]phenoxy]anilino]-4-oxobut-2-enoic acid
• InChIKey: HZFPOTBCYPWQSH-DZDAAMPGSA-N
• INCHI: 1S/C26H20N2O8/c29-23(12-14-25(31)32)27-17-4-8-19(9-5-17)35-21-2-1-3-22(16-21)36-20-10-6-18(7-11-20)28-24(30)13-15-26(33)34/h1-16H,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/b14-12-,15-13-
• Isomeric SMILES: C1=CC(=CC(=C1)OC2=CC=C(C=C2)NC(=O)/C=C\C(=O)O)OC3=CC=C(C=C3)NC(=O)/C=C\C(=O)O
• WGK Germany: 3
• Molecular Weight: 488.45
• Reaxy-Rn: 24315787
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24315787&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Anilides Phenoxy compounds Phenol ethers N-arylamides Dicarboxylic acids and derivatives Secondary carboxylic acid amides Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Anilide - Phenoxy compound - Phenol ether - N-arylamide - Dicarboxylic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Ether - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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)

LPAR3 Tchem Lysophosphatidic acid receptor 3 (0 Activities)

Discover Target: LPAR3

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

LPAR2 Tchem Lysophosphatidic acid receptor 2 (0 Activities)

Discover Target: LPAR2

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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 48.84, Max Conc. mM: 100
• Molecular Weight: 488.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 488.122 Da
• Monoisotopic Mass: 488.122 Da
• Topological Polar Surface Area: 151.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 760.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1