Bilastine - Moligand™, 2mM in DMSO , Histamine H1 receptor inverse agonist, CAS No.202189-78-4, Histamine H1 receptor inverse agonist

CAS: 202189-78-4 Cat. No.: B422458 分子式: C₂₈H₃₇N₃O₃ 分子量: 463.62 EC番号: 824-988-5

GRADE & PURITY Moligand™, 2mM in DMSO

Synonyms

Bilastine|202189-78-4|Bilaxten|Ilaxten|Bilastine [INN]|2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid|2-(4-(2-(4-(1-(2-ethoxyethyl)-1H-benzo[d]imidazol-2-yl)piperidin-1-yl)ethyl)phenyl)-2-methylpropanoic

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

同義語

Bilastine | 202189-78-4 | Bilaxten | Ilaxten | Bilastine [INN] | 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid | 2-(4-(2-(4-(1-(2-ethoxyethyl)-1H-benzo[d]imidazol-2-yl)piperidin-1-yl)ethyl)phenyl)-2-methylpropanoic

仕様と純度

Moligand™, 2mM in DMSO

生化学的・生理学的メカニズム

Bilastine is an orally available, potent and selective histamine H1 receptor antagonist that exhibits long drug-target residence time at H1 receptor (73 min), which results in extended H1 receptor antagonism in vitro. Bilastine is used for treatment of al

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

ANTAGONIST, INVERSE AGONIST

作用メカニズム

Histamine H1 receptor inverse agonist

製品の性質

• ALogP: 2.3

名前と識別子

• パブケム・シド: 528772356
• カノニカル・スマイル: CCOCCN1C2=CC=CC=C2N=C1C3CCN(CC3)CCC4=CC=C(C=C4)C(C)(C)C(=O)O
• IUPAC Name: 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid
• InChIKey: ACCMWZWAEFYUGZ-UHFFFAOYSA-N
• INCHI: 1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33)
• 異性体SMILES: CCOCCN1C2=CC=CC=C2N=C1C3CCN(CC3)CCC4=CC=C(C=C4)C(C)(C)C(=O)O
• 分子量: 463.62
• Reaxy-Rn: 13851185
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13851185&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Phenylpropanes Phenethylamines Aralkylamines Piperidines N-substituted imidazoles Heteroaromatic compounds Trialkylamines Amino acids Azacyclic compounds Carboxylic acids Dialkyl ethers Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Phenylpropane - Phenethylamine - Aralkylamine - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Piperidine - Azole - Imidazole - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Amine - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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

関連ターゲット（人間）

HRH1 Tclin Histamine H1 receptor (0 Activities)

Discover Target: HRH1

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

関連ターゲット（非人間）

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 202 °C
• 分子量: 463.600 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 463.283 Da
• Monoisotopic Mass: 463.283 Da
• Topological Polar Surface Area: 67.600 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 641.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1