Emedastine - Moligand™, 10mM in DMSO , CAS No.87233-61-2

CAS: 87233-61-2 Cat. No.: E426593 Formule: C₁₇H₂₆N₄O Poids moléculaire: 302.41

QUALITÉ & PURETÉ Moligand™, 10mM in DMSO

Synonyms

1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-1,3-benzodiazole | 1-(2-Ethoxy-ethyl)-2-(4-methyl-[1,4]diazepan-1-yl)-1H-benzoimidazole | 1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole | AKOS037515523 | MFCD00865647 | BRD-K15010214-313-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Vue d’ensemble

Information

Emedastine is a potent, high affinityhistamine H1-receptor-selectiveantagonist with Ki of 1.3 ±0.1 nM for H1-receptors while considerably weaker at H2- (K1 = 49,067 ± 11,113 nM) and H3-receptors (Ki = 12,430 ± 1,282 nM).

Targets

H1 receptor (Cell-free assay) 1.3 nM(Ki)

In vitro

Emedastine is capable of potently inhibiting histamine-induced cytokine release as well as the chemotaxis of eosinophils, thereby influencing factors contributing to the inhibition of the signs and symptoms of allergic diseases.

In vivo

In human, the half-life of emedastine, when administered as slow release capsules is of about 6±7 h.

Spécifications

Synonymes

1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-1,3-benzodiazole | 1-(2-Ethoxy-ethyl)-2-(4-methyl-[1,4]diazepan-1-yl)-1H-benzoimidazole | 1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole | AKOS037515523 | MFCD00865647 | BRD-K15010214-313-

Spécifications et pureté

Moligand™, 10mM in DMSO

Mécanismes biochimiques et physiologiques

Emedastine is a potent, high affinity histamine H1-receptor-selective antagonist with Ki of 1.3 ±0.1 nM for H1-receptors while considerably weaker at H2- (K1 = 49,067 ± 11,113 nM) and H3-receptors (Ki = 12,430 ± 1,282 nM).

Conditions de stockage de stockage

Store at -80°C

Expédié en

Dry ice packs + Cold packs

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Propriétés du produit

ALogP

2.492

hba_count

2

Liaison rotative

5

Noms et identifiants

Pubchem Sid

528769998

Sourires canoniques

CCOCCN1C2=CC=CC=C2N=C1N3CCCN(CC3)C

IUPAC Name

1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole

InChIKey

KBUZBQVCBVDWKX-UHFFFAOYSA-N

INCHI

1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3

Isomères SMILES

CCOCCN1C2=CC=CC=C2N=C1N3CCCN(CC3)C

Poids moléculaire

302.41

Reaxy-Rn

6068161

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6068161&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Dialkylarylamines 1,4-diazepanes N-substituted imidazoles Benzenoids Aminoimidazoles Heteroaromatic compounds Trialkylamines Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Dialkylarylamine - Diazepane - 1,4-diazepane - Aminoimidazole - N-substituted imidazole - Benzenoid - Imidazole - Azole - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Ether - Dialkyl ether - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: 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: benzimidazoles

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

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HRH1 Tclin Histamine H1 receptor (7573 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• DMSO (mM) Solubilité maximale: 10
• Poids moléculaire: 302.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 302.211 Da
• Monoisotopic Mass: 302.211 Da
• Topological Polar Surface Area: 33.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 341.000
• 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