BW A868C - Moligand™, ≥98%, A solution in ethanol , Antagonist of DP 1 receptor, CAS No.118675-50-6, Antagonist of DP 1 receptor

CAS: 118675-50-6 Cat. No.: B337961 분자식: C₂₅H₃₇N₃O₅ 분자량: 459.58

GRADE & PURITY Moligand™, ≥98%, A solution in ethanol

Synonyms

Potassium clavulanate (50%) : microcrystalline cellulose | HMS3648M13 | 3-[(2-cyclohexyl-2-hydroxyethyl)amino]-2,5-dioxo-1-(phenylmethyl)-4-Imidazolidineheptanoic acid | 7-[3-[(2-cyclohexyl-2-hydroxyethyl)amino]-2,5-dioxo-1-(phenylmethyl)imidazolidin-4-yl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

BW A868C is a hydantoin compound structurally related to the DP agonist BW245C. BW A868C antagonizes prosaglandin D2 and BW245C-induced activation of human platelet adenylate cyclase. Has been shown to antagonize accumulation of cAMP in rabbit non-pigmented ciliary epithelial cells. Shows virtually no effect on human TP, IP, EP1, EP2, and FP receptors. Ki is approximately 1.7 nM.

Specifications

동의어

Potassium clavulanate (50%) : microcrystalline cellulose | HMS3648M13 | 3-[(2-cyclohexyl-2-hydroxyethyl)amino]-2,5-dioxo-1-(phenylmethyl)-4-Imidazolidineheptanoic acid | 7-[3-[(2-cyclohexyl-2-hydroxyethyl)amino]-2,5-dioxo-1-(phenylmethyl)imidazolidin-4-yl

사양 및 순도

Moligand™, ≥98%, A solution in ethanol

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

ANTAGONIST

작동 메커니즘

Antagonist of DP 1 receptor

순수함

≥98%

이름과 식별자

• 정식 스마일: C1CCC(CC1)C(CNN2C(C(=O)N(C2=O)CC3=CC=CC=C3)CCCCCCC(=O)O)O
• IUPAC Name: 7-[1-benzyl-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-2,5-dioxoimidazolidin-4-yl]heptanoic acid
• InChIKey: YZJVWSKJHGEIBL-UHFFFAOYSA-N
• INCHI: 1S/C25H37N3O5/c29-22(20-13-7-4-8-14-20)17-26-28-21(15-9-1-2-10-16-23(30)31)24(32)27(25(28)33)18-19-11-5-3-6-12-19/h3,5-6,11-12,20-22,26,29H,1-2,4,7-10,13-18H2,(H,30,31)
• 이성체 SMILES: C1CCC(CC1)C(CNN2C(C(=O)N(C2=O)CC3=CC=CC=C3)CCCCCCC(=O)O)O
• WGK 독일: 3
• 대체 CAS: 118675-50-6
• MeSH 용어: 3-benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin;BW 868C;BW A 868C;BW A868C;BW-A-868C;BW-A868C;BWA868C
• 분자량: 459.58
• Reaxy-Rn: 8173547
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8173547&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Azolidines
      • Subclass Imidazolidines
        • Level5 Imidazolidinones
          • Level6 Imidazolidinediones
            • Level7 Hydantoins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Imidazolidinones - Imidazolidinediones
• Direct Parent: Hydantoins
• Alternative Parents: Alpha amino acids and derivatives Medium-chain fatty acids Amino fatty acids Hydroxy fatty acids Heterocyclic fatty acids Benzene and substituted derivatives Semicarbazides Dicarboximides Secondary alcohols Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydantoin - Alpha-amino acid or derivatives - Medium-chain fatty acid - Amino fatty acid - Heterocyclic fatty acid - Hydroxy fatty acid - Monocyclic benzene moiety - Fatty acyl - Fatty acid - Benzenoid - Dicarboximide - Semicarbazide - Secondary alcohol - Carbonic acid derivative - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Alcohol - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.
• 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

관련 대상(인간)

PTGDR Tclin Prostaglandin D2 receptor (1 Activities)

Discover Target: PTGDR

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

화학 및 물리적 특성

• 용해성: Soluble in water (0.25 mg/ml at 25° C), DMSO (~20 mg/ml), DMF (~20 mg/ml), PBS (pH 7.2) (~0.25 mg/ml), and ethanol.
• 굴절률: n20D1.59 (Predicted)
• 끓는점(°C): 78° C (Predicted)
• 분자량: 459.600 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 13
• Exact Mass: 459.273 Da
• Monoisotopic Mass: 459.273 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 646.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1