计算溶液所需的质量、体积或浓度。
| 活性类型 | Relation | Activity value | Units | Action Type | 期刊 | PubMed Id | doi | Assay Aladdin ID |
|---|
为什么选择此级别
提供 ≥99% 纯度，适用于对基线干扰要求严格的色谱和分析工作流程。
储存与运输
-20°C储存。超低温运输 。请查阅批次 COA 获取详细规格。
质量文档
SDS、COA、产品数据表及规格说明书均可下载。可通过批号查询获取批次 COA。
文献证明
在色谱分析、有机合成和交叉偶联反应领域已被 0 篇同行评审文献引用。
概述
NCI172112 is a classical bifunctional alkylating agent synthesized in an effort to develop antitumor agents effective against CNS tumors.
In Vivo
NCI172112 (Spirohydantoin mustard, SHM) might serve as a carrier to cross the blood brain barrier . The cumulative excretion of radioactivity in the urine and faeces of rats after administration of [2-chloroethyl-U- 14 C]NCI172112 or [hydantoin-4- 14 C]NCI172112 ( 3.13 mg/kg. i.v.) is measured. Four hours after dosing, a significantly (P<0.005) greater amount of radioactivity has been excreted in the urine of rats treated with [hydantoin- 14 C]NCI172112 than with [ethyl- 14 C]NCI172112. However, by 24 h, approx.50% of dose is recovered in the urine with both labelled materials. Clearance of radioactivity in the faeces is slow, but, as for the renal excretion, is significantly greater for the hydantoin- 14 C moiety. No radioactivity is found in the expired air of a rat receiving a single dosing of [hydantoin- 14 C]NCI172112 and less than 1% is measured after administration of [ethyl- 14 C]NCI172112. Renal clearance of radioactivity is similar 4 h after administration of [ 14 C]NCI172112 to rats with biliary cannulas, with 14.1±2.9 and 17.5±2.1% of the ethyl- 14 C and 34.5±2.5 and 33.1±6.3%, of the hydantoin- 14 C dose appearing in the urine after dosing with 3.13 and 6.25 mg/kg,\nrespectively. A difference in the 4 h urinary excretion of the two labels also is observed in dogs given [ 14 C]NCI172112 (1 mg/kg, i.v.). The percentages of hydantoin- 14 C and ethyl- 14 C eliminated are 29.4±2.7% and 17.2±3.5%, respectively (P<0.05). MCE has not independently confirmed the accuracy of these methods. They are for reference only.
Animal administration
Rats Male Sprague-Dawley rats (190-240 g) are lightly anaesthetized with pentobarbital (30 mg/kg i.p.) and [ 14 C]NCI172112 (2 μCi/rat, 3.13 mg/kg) dissolved in DMSO injected into the femoral vein . The animals are individually housed in glass metabolic cages, with access to food and water for 96 h, and urine and faeces are collected separately. At 96 h, the rats are killed with an overdose of pentobarbital and each carcass is homogenized in 4 vol. water with a Waring blender. Radioactivity in aliquots of drug soln. and urine are measured by liquid scintillation counting with 15 mL phosphor. Dogs Female foxhounds, weighing 15-20 kg , are anaesthetized with pentobarbital (30 mg/kg) and are maintained in this state throughout the experiment with aditional pentobarbital. [ 14 C] NCI172112 (50-60 μCi, 1 mg/kg) in 1 mL DMSO is administered to the dogs via a catheter inserted into the femoral vein . Blood samples are withdrawn from the femoral artery by means of an indwelling catheter at timed intervals from 1 min to 4 h and transferred to heparinized tubes chilled on crushed ice. Immediately, a 0.5 mL aliquot is removed and extracted with three 2 mL vol. of cold toluene. The remaining blood is centrifuged, and 0.5 mL aliquots of plasma digested with NCS, extracted with 2 mL vol. of toluene or diluted with 2 mL 10% trichloroacetic acid. From the initial sampling of the dog blood to the start of the extraction or pptn. procedures for plasma, 8-14 min elapsed. aladdin has not independently confirmed the accuracy of these methods. They are for reference only.
Form:Solid
规格
英文别名
1,3-Diazaspiro(4.5)decane-2,4-dione, 3-(2-(bis(2-chloroethyl)amino)ethyl)- | 3-[2-[bis(2-chloroethyl)amino]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione | NCI60_001387 | SCHEMBL11648500 | SPIROMUSTINE | Spiromustine [USAN:INN] | Spiromustina [Spanish] | D059
规格或纯度
≥99%
英文名称
NCI172112
生化机理
NCI172112 是一种经典的双功能烷化剂，是为开发有效治疗中枢神经系统肿瘤的抗肿瘤药物而合成的。
储存条件
-20°C储存
运输条件
超低温运输
纯度
≥99%
名称和识别符
分子类型
小分子
IUPAC Name
3-[2-[bis(2-chloroethyl)amino]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
INCHI
1S/C14H23Cl2N3O2/c15-6-8-18(9-7-16)10-11-19-12(20)14(17-13(19)21)4-2-1-3-5-14/h1-11H2,(H,17,21)
InChi Key
QNKJFXARIMSDBR-UHFFFAOYSA-N
Smiles
C1CCC2(CC1)C(=O)N(C(=O)N2)CCN(CCCl)CCCl
Isomeric SMILES
C1CCC2(CC1)C(=O)N(C(=O)N2)CCN(CCCl)CCCl
关联CAS
PubChem CID
NSC Number
172112
MeSH Entry Terms
NSC 172112;spirohydantoin mustard;spiromustine
分子量
336.26
技术文档
高级数据
系统学分类
分类树（Taxonomy Tree）
| 界（kingdom) | 有机化合物 |
|---|---|
| 超类（Superclass) | 有机杂环化合物 |
| 类（Class) | 唑烷类 |
| 亚类（Subclass） | 咪唑烷类 |
| 中间层级节点（Intermediate Tree Nodes） | 咪唑啉酮类 - 咪唑烷二酮 |
| 直接上位类(Direct Parent) | 乙内酰脲 |
| 其他上位类（Alternative Parents） | α氨基酸及其衍生物 氮芥化合物 N-酰基脲 二羧酰亚胺 三烷基胺 氮杂环化合物 有机光子化合物 有机氯化物 有机氧化物 碳氢化合物衍生物 羰基化合物 烷基氯 |
| 分子骨架（Molecular Framework) | 脂肪族杂多环化合物 |
| 取代基（Substituents） | 脂肪族杂多环化合物 - 氟化烷基 - 烷基溴化物 - α-氨基酸或其衍生物 - 氨基酸 - 氨基酸或其衍生物 - 氮杂环 - 碳酸衍生物 - 羰基 - 羧酸衍生物 - 二羧酰亚胺 - 羟脲 - 烃衍生物 - N-乙酰基-4-羟基鞘氨醇 - 硝基苯甲酸酯 - 有机硝基化合物 - 有机氧化物 - 有机氧化合物 - 有机氯化物 - 有机卤化物 - 有机氮化合物 - 有机氧化合物 - 有机氮化合物 - 三元脂肪胺 - 三芳基胺 - 脲 - 脲肟 |
| 描述（Description） | 该化合物属于有机化合物中的羟脲类。这类杂环化合物含有咪唑烷基环，其2位和4位被酮基取代。 |
| 外部描述符（External Descriptors） | 暂无 |
三维结构
交互式化学结构模型
关联靶点（人）
MAOA
Tclin
Monoamine oxidase A
(11911 活性数据)
A498
(42825 活性数据)
ACHN
(49357 活性数据)
CAKI-1
(44928 活性数据)
CCRF-CEM
(65223 活性数据)
COLO 205
(50209 活性数据)
DLD-1
(17511 活性数据)
DMS-273
(14108 活性数据)
DU-145
(51482 活性数据)
HL-60
(67320 活性数据)
HT-29
(80576 活性数据)
K562
(73714 活性数据)
KM12
(47707 活性数据)
M14
(47487 活性数据)
MCF7
(126967 活性数据)
MOLT-4
(49676 活性数据)
OVCAR-3
(48710 活性数据)
OVCAR-4
(44535 活性数据)
OVCAR-5
(45555 活性数据)
OVCAR-8
(47708 活性数据)
PC-3
(62116 活性数据)
RPMI-8226
(44974 活性数据)
RXF 393
(41971 活性数据)
SF-295
(48000 活性数据)
SK-MEL-2
(46422 活性数据)
SK-MEL-28
(48833 活性数据)
SK-MEL-5
(47095 活性数据)
SK-OV-3
(52876 活性数据)
SN12C
(47755 活性数据)
SNB-19
(46794 活性数据)
SNB-78
(14240 活性数据)
TK-10
(45540 活性数据)
U-251
(51189 活性数据)
UACC-257
(46019 活性数据)
UACC-62
(47335 活性数据)
UO-31
(46270 活性数据)
XF498
(12972 活性数据)
786-0
(47912 活性数据)
A549
(127892 活性数据)
NCI/ADR-RES
(33767 活性数据)
T47D
(39041 活性数据)
EKVX
(44102 活性数据)
NCI-H322M
(45589 活性数据)
HCC 2998
(41480 活性数据)
HCT-116
(91556 活性数据)
HOP-18
(11577 活性数据)
HOP-92
(41141 活性数据)
Hs-578T
(29457 活性数据)
NCI-H460
(60772 活性数据)
SF-268
(49410 活性数据)
关联靶点（其它种属）
Rattus norvegicus (775804 活性数据)
P388 (20296 活性数据)
P388/ADR (1216 活性数据)
作用机制
| 作用机制 | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | 参考文献 |
|---|
化学和物理性质
溶解性
DMSO : 100 mg/mL (297.39 mM; Need ultrasonic)
分子量
336.300 g/mol
XLogP3
2.000
氢键供体数Hydrogen Bond Donor Count
1
氢键受体数Hydrogen Bond Acceptor Count
3
可旋转键计数Rotatable Bond Count
7
精确质量Exact Mass
335.117 Da
单同位素质量Monoisotopic Mass
335.117 Da
拓扑极表面积Topological Polar Surface Area
52.700 Ų
重原子数Heavy Atom Count
21
形式电荷Formal Charge
0
复杂度Complexity
380.000
同位素原子数Isotope Atom Count
0
定义的原子立体中心计数Defined Atom Stereocenter Count
0
未定义的原子立体中心计数Undefined Atom Stereocenter Count
0
定义的键立体中心计数Defined Bond Stereocenter Count
0
未定义的键立体中心计数Undefined Bond Stereocenter Count
0
所有立体化学键的总数The total count of all stereochemical bonds
0
共价键合单元计数Covalently-Bonded Unit Count
1
安全和危险性（GHS）
质检证书（CoA,COO,BSE/TSE 和分析图谱)
C of A & Other Certificates(BSE/TSE, COO):
输入批号以搜索分析图谱:
溶液计算器
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