CAS 87233-61-2|Emedastinum [INN-Latin]|Emedastine difumarate|1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-1,3-benzodiazole|Emedastina [INN-Spanish]|Emedastine|Emadine|emedastine|1-(2-ethoxyet...

基本信息

化学结构

分子式

C₁₇H₂₆N₄O

分子量

302.41454

精确质量

302.21066147

电荷

InChI

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

InChIKey

KBUZBQVCBVDWKX-UHFFFAOYSA-N

Canonic Smiles

CCOCCn1c(nc2c1cccc2)N1CCCN(CC1)C

Isomeric Smiles

O(CCn1c(N2CCCN(CC2)C)nc2c1cccc2)CC

计算属性

JChem

LogD (pH = 7.4)

1.21

LogD (pH = 5.5)

-0.73

Log P

2.49

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

Acid pKa

8.66

极化表面积

33.53

极化性

35.59

摩尔折射率

90.47

LOG S

-2.28

数据来源

学术数据

产品目录

数据来源

名称和标识

IUPAC标准名

1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-1,3-benzodiazole

别名

Emedastinum [INN-Latin]Emedastina [INN-Spanish]EmedastineEmedastine difumarate1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazoleEMEDASTINEemedastine1-(2-Ethoxy-ethyl)-2-(4-methyl-[1,4]diazepan-1-yl)-1H-benzoimidazoleEmedastine1-(2-ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)benzimidazole1-[2-(ethoxy)ethyl]-2-(4-methyl-1-homopiperazinyl)benzimidazole

IUPAC传统名

emedastine

商标名

Emadine

国际非专利药品(INN)

emedastinaemedastinumemedastine

名称和标识

数据登录号

CAS号

87233-61-2

PubChem SID

4650510916096441899313639

PubChem CID

3219

MetaboLights数据库

MTBLS2267MTBLS379MTBLS2406MTBLS2145MTBLS2825MTBLS673

CHEBI ID

CHEBI:4779CHEBI:119712

CompTox数据库

DTXSID7048243

DrugBank ID

DB01084

KEGG ID

C07785

Drug Central Database

CHEMBL

Beilstein号

专利号

KEGG DRUG Database

ACToR数据库

维基百科标题

BindingDB数据库

LINCS数据库

SureChEMBL数据库

数据登录号

化合物性质

理化性质

溶解度

Soluble (difumarate formulation)

疏水性(logP)

2.6

产品相关信息

纯度

97%

化合物性质

分子相关蛋白质

暂无数据

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分子图谱

暂无数据

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描述信息

DrugBank

DB01084

Drug Groups

approved

Description

Emedastine is an antihistamine used in eye drops to treat allergic conjunctivitis. [Wikipedia]

Indication

For the temporary relief of the signs and symptoms of allergic conjunctivitis.

Pharmacology

Emedastine is a relatively selective H₁-receptor antagonist.

Toxicity

Somnolence and malaise have been reported following daily oral administration.

Affected Organisms

Humans and other mammals

Biotransformation

Two primary metabolites, 5-hydroxyemedastine and 6-hydroxyemedastine, are excreted in the urine as both free and conjugated forms. The 5'-oxoanalogs of 5-hydroxyemedastine and 6-hydroxy-emedastine and the N-oxide are also formed as minor metabolites.

Absorption

Ophthalmic use of emedastine usually does not produce measurable plasma concentrations.

Half Life

The elimination half-life of oral emedastine in plasma is 3-4 hours.

Elimination

Approximately 44% of the oral dose is recovered in the urine over 24 hours with only 3.6% of the dose excreted as parent drug. Two primary metabolites, 5- and 6-hydroxyemedastine, are excreted in the urine as both free and conjugated forms.

External Links

• [Wikipedia]

• [RxList]

• [Drugs.com]

ChEBI

CHEBI:4779

1-Methyl-1,4-diazepane in which the hydrogen attached to the nitrogen at position 4 is substituted by a 1-(2-ethoxyethyl)-1H-benzimidazol-2-yl group. A relatively selective histamine H1 antagonist, it is used as the difumatate salt for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivitis.

描述信息

参考文献

PubChem文献

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参考文献

生物活性

PubChem BioAssay

生物活性

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基本信息

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