CAS 131069-91-5|Gadoversetamide|gadolinium(3+) ion 2-[bis({2-[(carboxylatomethyl)({[(2-methoxyethyl)carbamoyl]methyl})amino]ethyl})amino]acetate|Gadoversetamide [USAN:INN:BAN]|OptiMARK|gadoversetami...

基本信息

化学结构

分子式

C₂₀H₃₄GdN₅O₁₀

分子量

661.76146

精确质量

662.15467031

电荷

InChI

InChI=1S/C20H37N5O10.Gd/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2;/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33);/q;+3/p-3

InChIKey

HBEAOBRDTOXWRZ-UHFFFAOYSA-K

Canonic Smiles

COCCNC(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)NCCOC)CC(=O)[O-].[Gd+3]

Isomeric Smiles

[Gd+3].[O-]C(=O)CN(CCN(CC(=O)NCCOC)CC(=O)[O-])CCN(CC(=O)NCCOC)CC(=O)[O-]

计算属性

JChem

LogD (pH = 7.4)

-13.13

LogD (pH = 5.5)

-9.30

Log P

-6.35

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

false

Acid pKa

2.18

极化表面积

206.77

极化性

49.57

摩尔折射率

154.49

LOG S

0.72

数据来源

学术数据

数据来源

名称和标识

IUPAC标准名

gadolinium(3+) ion 2-[bis({2-[(carboxylatomethyl)({[(2-methoxyethyl)carbamoyl]methyl})amino]ethyl})amino]acetate gadolinium(3+) 2-[bis({2-[(carboxylatomethyl)({[(2-methoxyethyl)carbamoyl]methyl})amino]ethyl})amino]acetate

别名

GadoversetamideGadoversetamide [USAN:INN:BAN]gadoversetamidegadoversetamidegadoversetamide

IUPAC传统名

gadolinium(3+) 2-[bis({2-[(carboxylatomethyl)({[(2-methoxyethyl)carbamoyl]methyl})amino]ethyl})amino]acetate gadoversetamide

商标名

OptiMARK

名称和标识

数据登录号

PubChem CID

444013

CAS号

131069-91-5

PubChem SID

46504481160963883135610207

SureChEMBL数据库

维基百科标题

Reaxys Registry

MetaboLights数据库

CompTox数据库

CHEBI ID

DrugBank ID

KEGG DRUG Database

Gmelin ID

数据登录号

化合物性质

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分子相关蛋白质

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分子相关蛋白质

分子图谱

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描述信息

DrugBank

DB00538

Drug Groups

approved; investigational

Description

Gadoversetamide is a gadolinium compound used as a contrast agent in magnetic resonance imaging (MRI), particularly imaging of the brain, spine and liver. It is marketed under the trade name OptiMARK.

Indication

Gadoversetamide is an MRI contrast agent used for MRI diagnostic procedures to provide increased enhancement and visualization of lesions of the brain, spine and liver, including tumors.

Affected Organisms

Humans and other mammals

Biotransformation

None detected

Half Life

Distribution 13.3 ± 6.8 (mean) minutes, elimination 103.6 ± 19.5 (mean) minutes.

Elimination

The mean cumulative urinary excretion of gadoversetamide at 72 hours was approximately 93.5% for renal impaired patients and 95.8% for subjects with normal renal function

Distribution

* 162 ± 25 mL/kg [normal subjects]

Clearance

* 72 +/- 16.3 mL/hr/kg [healthy]

External Links

• [Wikipedia]

ChEBI

CHEBI:31644

A gadolinium coordination entity that consists of Gd(3+) coordinated to 3,6,9-triazaundecadiamide in which each of the amide nitrogens is substituted by a 2-methoxyethyl group and in which the nitrogens at positions 3, 6, and 9 are each substituted by carboxylatomethyl group. The gadolinium is coordinated to the three tertiary amino groups as well as to the carboxylate groups. A white odourless powder that is freely soluble in water, gadoversetamide has paramagnetic properties and is used as a contrast agent in magnetic resonance imaging. It distributes mainly in extracellular fluid, but does not cross the blood-brain barrier. It is used particularly in imaging the brain, spine and liver.

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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