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

CAS: 87233-61-2 Cat. No.: E426593 Molecular Weight: 302.41

GRADE & PURITY 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

Overview

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.

Specifications

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-

Specifications & Purity

Moligand™, 10mM in DMSO

Biochemical and Physiological Mechanisms

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).

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Grade

Moligand™

Product Properties

• ALogP: 2.492
• hba_count: 2
• Rotatable Bond: 5

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CCOCCN1C2=CC=CC=C2N=C1N3CCCN(CC3)C
• Molecular Weight: 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
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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

Associated Targets(Human)

HRH1 Tclin Histamine H1 receptor (7573 Activities)

Discover Target: HRH1

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

PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

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

GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)

Discover Target: GLS

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 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