SUN 1334H , CAS No.607736-84-5

CAS: 607736-84-5 Cat. No.: S649223 Formula: C₂₃H₂₈Cl₂F₂N₂O₃ Molecular Weight: 489.38 PubChem CID: 69509032

Synonyms

{4-[4-[Bis-(4-fluorophenyl)methyl]piperizin-1-yl]-(E)-but-2-enyloxy}acetic Acid Dihydrochloride | AKOS040739467 | SUN 1334H | SCHEMBL5623924 | KAQMKGKFTBFMGE-SEPHDYHBSA-N | SCHEMBL1138186 | 2-[(E)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

SUN 1334H is a potent, orally active, highly selective H1 receptor antagonist, with K i of 9.7 nM.

In Vitro

SUN-1334H causes potent inhibition of histamine induced contractions of isolated guinea-pig ileum with an IC 50 (half the maximal inhibitory concentration) of 0.198 μM. In CHO-K1/hERG cells, SUN-1334H does not modulate hERG K + -currents at concentrations as high as 100 μM. SUN-1334H, cetirizine and hydroxyzine cause comparable inhibition of NLF leukocytes, IL-4 and total protein concentrations. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

SUN-1334H potently inhibits histamine-induced bronchospasm over 24 hours following oral administration and completely suppresses histamine-induced skin wheal in beagle dogs and ovalbumin-induced rhinitis in guinea pigs . In skin allergy models, SUN-1334H shows potent reduction of passive and active cutaneous anaphylactic reactions. In central nervous system side effects models, SUN-1334H, desloratadine and fexofenadine are devoid of any significant effects. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:Ki: 9.7 nM (H1 receptor)

Specifications

Synonyms

{4-[4-[Bis-(4-fluorophenyl)methyl]piperizin-1-yl]-(E)-but-2-enyloxy}acetic Acid Dihydrochloride | AKOS040739467 | SUN 1334H | SCHEMBL5623924 | KAQMKGKFTBFMGE-SEPHDYHBSA-N | SCHEMBL1138186 | 2-[(E)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy

Biochemical and Physiological Mechanisms

SUN 1334H is a potent, orally active, highly selective H1 receptor antagonist, with K i of 9.7 nM.

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

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

Names and Identifiers

Canonical Smiles

C1CN(CCN1CC=CCOCC(=O)O)C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F.Cl.Cl

IUPAC Name

2-[(E)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetic acid;dihydrochloride

InChIKey

KAQMKGKFTBFMGE-SEPHDYHBSA-N

INCHI

1S/C23H26F2N2O3.2ClH/c24-20-7-3-18(4-8-20)23(19-5-9-21(25)10-6-19)27-14-12-26(13-15-27)11-1-2-16-30-17-22(28)29;;/h1-10,23H,11-17H2,(H,28,29);2*1H/b2-1+;;

Isomeric SMILES

C1CN(CCN1C/C=C/COCC(=O)O)C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F.Cl.Cl

Alternate CAS

607736-84-5

PubChem CID

69509032

MeSH Entry Terms

4-(4-(bis(4-fluorophenyl)methyl)piperazin-1-ylbut-2-enyloxy)acetic acid;SUN 1334H;SUN-1334H;SUN1334H

Molecular Weight

489.38

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: N-alkylpiperazines Fluorobenzenes Aralkylamines Aryl fluorides Trialkylamines Amino acids Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Azacyclic compounds Organofluorides Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Fluorobenzene - Aralkylamine - Halobenzene - N-alkylpiperazine - Aryl fluoride - Aryl halide - 1,4-diazinane - Piperazine - Amino acid or derivatives - Amino acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Azacycle - Ether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Hydrochloride - Carbonyl group - Amine - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Chemical and Physical Properties

• Molecular Weight: 489.400 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 488.145 Da
• Monoisotopic Mass: 488.145 Da
• Topological Polar Surface Area: 53.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 517.000
• 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: 3

XLogP3

Frequently Asked Questions

How should this product be stored?

Store at 2–8 °C, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 607736-84-5, the molecular formula is C23H28Cl2F2N2O3, and the molecular weight is 489.38 g/mol. InChIKey KAQMKGKFTBFMGE-SEPHDYHBSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.