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

CAS: 87233-61-2 Cat. No.: E426593 Formula: C₁₇H₂₆N₄O Peso molecolare: 302.41

QUALITÀ & PUREZZA 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

Panoramica

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.

Specifiche

Sinonimi

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-

Specifiche e purezza

Moligand™, 10mM in DMSO

Meccanismi biochimici e fisiologici

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).

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Proprietà del prodotto

ALogP

2.492

hba_count

2

Legame rotabile

5

Nomi e identificatori

Pubchem Sid

528769998

Sorrisi canonici

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

Isomeri SMILES

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

Peso molecolare

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
• Descrizione: 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

Obiettivi associati (umani)

HRH1 Tclin Histamine H1 receptor (7573 Activities)

Discover Target: HRH1

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PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)

Discover Target: GLS

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Obiettivi associati (non umani)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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Plasmodium falciparum (966862 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• DMSO (mM) Solubilità massima: 10
• Peso molecolare: 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