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85801-02-1生产厂家

85801-02-1价格

相关CAS号：
1158522-08-7 940364-43-2
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849349-65-1 127437-46-1

85801-02-1

85801-02-1结构式
85801-02-1结构式

化源商城直购

中文名 1-(4-氯苯甲酰基)-5-甲氧基-2-甲基-1-吲哚-3-乙酸3,7,11-三甲基-2,6,10-十二碳三烯酯
英文名 [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
中文别名 吲哚美辛法呢酯
英文别名 (2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl [1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate
Infree (TN)
1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-, (2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl ester
3,7,11-Trimethyl-2,6,10-dodecatrienyl [1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate
3,7,11-Trimethyl-2,6,10-dodecatrienyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
E 0710
1H-Indole-3-acetic acid,1-(4-chlorobenzoyl)-5-methoxy-2-methyl-,3,7,11-trimethyl-2,6,10-dodecatrienyl ester
1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid 3,7,11-trimethyl-2,6,10-dodecatrienyl ester
Indometacin farnesil
Infree
Indomethacin farnesil
描述 吲哚美辛法尼西是一种口服活性吲哚美辛前药。吲哚美辛(吲哚美辛)是COX1和COX2的一种强效、血脑通透性和非选择性抑制剂,在CHO细胞中,人COX-1和COX-2的IC50分别为18 nM和26 nM。吲哚美辛通过干扰溶酶体的正常功能破坏自噬通量[1][2]。
相关类别
体外研究 吲哚美辛法尼赛(IMF)是一种新合成的吲哚美辛前体药物,旨在通过吲哚美辛羧基与法尼醇的酯化反应来减少副作用的发生。这种修饰旨在减少肝脏对药物的提取和随后的快速代谢,从而使淋巴吸收成为一条主要途径,并且预计血浆和组织(包括炎症组织)中存在的水解酶将从IMF有效释放吲哚美辛[2]。
体内研究 当局部给药时,吲哚美辛法尼西(IMF)能有效释放吲哚美辛[1]。动物模型：大鼠[1]。剂量：50nmol/只大鼠爪。行政：一次。结果：PGE2水平呈剂量依赖性降低。
参考文献

[1]. S Kumakura, et al. Inhibitory effect of indomethacin farnesil, a novel antiinflammatory prodrug, on carrageenin-induced inflammation in rats. Agents Actions. 1990 Mar;29(3-4):286-91.

[2]. M Mishima, et al. Metabolic fate of indometacin farnesil, a prodrug of indomethacin: characteristic biotransformation of indometacin farnesil in rats. Xenobiotica. 1990 Feb;20(2):135-46.

[3]. Riendeau D, et al. Biochemical and pharmacological profile of a tetrasubstituted furanone as a highly selective COX-2 inhibitor. Br J Pharmacol. 1997 May;121(1):105-17.

[4]. Jorge Vallecillo-Hernández, et al. Indomethacin Disrupts Autophagic Flux by Inducing Lysosomal Dysfunction in Gastric Cancer Cells and Increases Their Sensitivity to Cytotoxic Drugs. Sci Rep. 2018 Feb 26;8(1):3593.
密度 1.1±0.1 g/cm3
沸点 626.6±55.0 °C at 760 mmHg
分子式 C34H40ClNO4
分子量 562.139
闪点 332.7±31.5 °C
精确质量 561.264587
PSA 57.53000
LogP 9.55
外观性状 液体;Light yellow to Yellow to Orange clear liquid
蒸汽压 0.0±1.8 mmHg at 25°C
折射率 1.547
储存条件 室温，干燥
水溶解性 水溶性：不溶；易溶于：乙醇,氯仿,乙醚,丙酮；微溶：甲醇
计算化学

1.疏水参数计算参考值（XlogP）:无

2.氢键供体数量:0

3.氢键受体数量:4

4.可旋转化学键数量:13

5.互变异构体数量:无

6.拓扑分子极性表面积57.5

7.重原子数量:40

8.表面电荷:0

9.复杂度:928

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:2

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

毒理学数据:

急性毒性LD50小鼠，大鼠，狗(mg/kg)：6800～7800，1680～2000，>3000口服。

CHEMICAL IDENTIFICATION

RTECS NUMBER :
NL3522820
CHEMICAL NAME :
1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-, 3,7,11-trimethyl-2,6,10- dodecatrienyl ester
CAS REGISTRY NUMBER :
85801-02-1
LAST UPDATED :
199506
DATA ITEMS CITED :
17
MOLECULAR FORMULA :
C34-H40-Cl-N-O4
MOLECULAR WEIGHT :
562.20

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1680 mg/kg
TOXIC EFFECTS :
Gastrointestinal - hypermotility, diarrhea
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 17,9,1989
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3800 mg/kg
TOXIC EFFECTS :
Gastrointestinal - hypermotility, diarrhea
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 17,9,1989
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
2400 mg/kg
TOXIC EFFECTS :
Gastrointestinal - hypermotility, diarrhea
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 17,9,1989
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
2 gm/kg
TOXIC EFFECTS :
Gastrointestinal - hypermotility, diarrhea
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 17,9,1989
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
6800 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Skin and Appendages - hair
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 17,9,1989
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1305 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Skin and Appendages - hair
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 17,9,1989
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>8 gm/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Skin and Appendages - hair
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 17,9,1989
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>4 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 17,9,1989
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
>3 gm/kg
TOXIC EFFECTS :
Gastrointestinal - hypermotility, diarrhea Gastrointestinal - nausea or vomiting
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 17,9,1989 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
9100 mg/kg/13W-I
TOXIC EFFECTS :
Gastrointestinal - ulceration or bleeding from small intestine Blood - normocytic anemia Biochemical - Metabolism (Intermediary) - other proteins
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 17,21,1989
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
3500 mg/kg/5W-I
TOXIC EFFECTS :
Gastrointestinal - ulceration or bleeding from stomach Gastrointestinal - ulceration or bleeding from small intestine Kidney, Ureter, Bladder - other changes in urine composition
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 17,1481,1989
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
36500 mg/kg/52-I
TOXIC EFFECTS :
Gastrointestinal - hypermotility, diarrhea Related to Chronic Data - death
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 17,1481,1989 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
350 mg/kg
SEX/DURATION :
male 2 week(s) pre-mating female 2 week(s) pre-mating female 1-7 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - pre-implantation mortality (e.g. reduction in number of implants per female; total number of implants per corpora lutea) Reproductive - Effects on Embryo or Fetus - fetal death
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 17,49,1989
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
140 mg/kg
SEX/DURATION :
male 2 week(s) pre-mating
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Effects on Embryo or Fetus - fetal death
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 17,49,1989
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
210 mg/kg
SEX/DURATION :
female 2 week(s) pre-mating female 1-7 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - pre-implantation mortality (e.g. reduction in number of implants per female; total number of implants per corpora lutea)
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 17,49,1989
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
130 mg/kg
SEX/DURATION :
female 17-21 day(s) after conception lactating female 21 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Maternal Effects - parturition Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Effects on Newborn - other neonatal measures or effects
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 17,97,1989
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
6500 mg/kg
SEX/DURATION :
female 6-18 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 17,87,1989

危害码 (欧洲) Xi

12g吲哚美辛用二氯亚砜氯化后，得其酰氯化合物。该酰氯化合物和7.6g3，7，1l-三甲基-2，6，10-十二碳三烯醇，在四氢呋喃溶液中，三乙胺存在下，于室温下反应1h。得到14g吲哚美辛法呢酯。85801-02-1 preparation


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