ICI 192,605 - Moligand™, ≥96% , Antagonist of TP receptor, CAS No.117621-64-4, Antagonist of TP receptor

CAS: 117621-64-4 Cat. No.: I342536 Molecular Weight: 402.87 EC Number: 689-667-2

GRADE & PURITY Moligand™, ≥96%

Synonyms

UNII-FQ9418XA31 | ICI 192605 | ICI-192,605 | ICI 192605, >=98% (HPLC) | DTXSID801026087 | 6-(2-(2-Chlorophenyl-4-hydroxyphenyl)-1,3-dioxan-5-yl)hexenoic acid | MYRISTYL-G-PICOLINIUMCHLORIDE | 4-HEXENOIC ACID, 6-((2R,4R,5S)-2-(2-CHLOROPHENYL)-4-(2-HYDROXYP

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

ICI 192,605 is a cell signaling prostaglandin that has been shown to be a potent TXA2R (thromboxane A2 receptor) antagonist. ICI 192,605 competitively inhibits contractile responces to U-46619 .

Specifications

Synonyms

UNII-FQ9418XA31 | ICI 192605 | ICI-192, 605 | ICI 192605, >=98% (HPLC) | DTXSID801026087 | 6-(2-(2-Chlorophenyl-4-hydroxyphenyl)-1, 3-dioxan-5-yl)hexenoic acid | MYRISTYL-G-PICOLINIUMCHLORIDE | 4-HEXENOIC ACID, 6-((2R, 4R, 5S)-2-(2-CHLOROPHENYL)-4-(2-HYDROXYP

Specifications & Purity

Moligand™, ≥96%

Storage

Store at -20°C, Desiccated

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 TP receptor

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1C(C(OC(O1)C2=CC=CC=C2Cl)C3=CC=CC=C3O)CC=CCCC(=O)O
• IUPAC Name: (Z)-6-[(2R,4R,5S)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
• InChIKey: WHUIENZXNGAHQI-YGPRPMEGSA-N
• INCHI: 1S/C22H23ClO5/c23-18-11-6-4-9-16(18)22-27-14-15(8-2-1-3-13-20(25)26)21(28-22)17-10-5-7-12-19(17)24/h1-2,4-7,9-12,15,21-22,24H,3,8,13-14H2,(H,25,26)/b2-1-/t15-,21+,22+/m0/s1
• Isomeric SMILES: C1[C@@H]([C@@H](O[C@@H](O1)C2=CC=CC=C2Cl)C3=CC=CC=C3O)C/C=C\CCC(=O)O
• WGK Germany: 3
• UN Number: 3077
• Packing Group: III
• Molecular Weight: 402.87
• Reaxy-Rn: 43075792
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=43075792&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Chlorobenzenes Halogenated fatty acids Heterocyclic fatty acids Hydroxy fatty acids 1,3-dioxanes Unsaturated fatty acids Aryl chlorides Carboxylic acids Oxacyclic compounds Acetals Monocarboxylic acids and derivatives Organochlorides Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Medium-chain fatty acid - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Phenol - Halobenzene - Halogenated fatty acid - Heterocyclic fatty acid - Hydroxy fatty acid - Meta-dioxane - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Unsaturated fatty acid - Acetal - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
• 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)

TBXA2R Tclin Thromboxane A2 receptor (1 Activities)

Discover Target: TBXA2R

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO (≥20 mg/mL).
• Molecular Weight: 402.900 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 402.123 Da
• Monoisotopic Mass: 402.123 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 525.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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