CAS 201608-14-2|(4S)-4-{[(1S)-1-{[(1S)-2-carboxy-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(2S)-3-carboxy-2-acetamidopropanamido]butanoic ...

基本信息

化学结构

分子式

C₃₀H₃₄F₃N₅O₁₃

分子量

729.6118696

精确质量

729.21052083

电荷

InChI

InChI=1S/C30H34F3N5O13/c1-12(2)25(38-26(47)17(6-7-21(40)41)36-28(49)18(10-22(42)43)34-13(3)39)29(50)37-19(11-23(44)45)27(48)35-14-4-5-15-16(30(31,32)33)9-24(46)51-20(15)8-14/h4-5,8-9,12,17-19,25H,6-7,10-11H2,1-3H3,(H,34,39)(H,35,48)(H,36,49)(H,37,50)(H,38,47)(H,40,41)(H,42,43)(H,44,45)/t17-,18-,19-,25-/m0/s1

InChIKey

GZDRODOYEFEHGG-NUDCOPPTSA-N

Canonic Smiles

OC(=O)C[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(=O)O)CCC(=O)O

Isomeric Smiles

CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F

计算属性

JChem

Acid pKa

3.3861065

质子受体

质子供体

LogD (pH = 5.5)

-6.030276

LogD (pH = 7.4)

-10.821213

Log P

-1.2104636

摩尔折射率

162.6725

极化性

61.966278

极化表面积

283.7

可自由旋转的化学键

里宾斯基五规则

false

数据来源

产品目录

学术数据

数据来源

名称和标识

IUPAC传统名

(4S)-4-{[(1S)-1-{[(1S)-2-carboxy-1-{[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(2S)-3-carboxy-2-acetamidopropanamido]butanoic acid

IUPAC标准名

(4S)-4-{[(1S)-1-{[(1S)-2-carboxy-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(2S)-3-carboxy-2-acetamidopropanamido]butanoic acid

别名

Ac-DEVD-AFCAc-Asp-Glu-Val-Asp-7-Amino-4-trifluoromethylcoumarinAc-Asp-Glu-Val-Asp-AFCN-Acetyl-Asp-Glu-Val-Asp-7-amido-4-trifluoromethylcoumarin

名称和标识

数据登录号

MDL号

CAS号

PubChem SID

PubChem CID

数据登录号

化合物性质

产品相关信息

质检报告

下载链接

纯度

≥90% (HPLC)

安全信息

MSDS下载

下载链接

保存温度

-20°C

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

human ... CASP3(836)

理化性质

white powder

H2O: soluble1 mg/mL

化合物性质

分子相关蛋白质

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分子图谱

暂无数据

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描述信息

Sigma Aldrich

A0466

Amino Acid Sequence
NAc-Asp-Glu-Val-Asp-AFC
Biochem/physiol Actions
A fluorogenic substrate for caspase 3, a protease that is rapidly activated when cells are exposed to apoptotic conditions and that cleaves poly(ADP-ribose) polymerase. The 7-amido-4-trifluoromethylcoumarin derivative has better membrane permeability than the 7-amido-4-methylcoumarin derivative (A1086).

MP Biomedicals

03AFC138

A fluorogenic substrate for Caspase-3 (CPP32, YAMA). Also acts as a substrate for granzyme B-processed caspase-6, caspase-7, caspase-8, and caspase-10.
Excitation max.: ~400 nm, Emission max.: ~505 nm

描述信息

参考文献

PubChem文献

数据源提供

• Nicholson, D.W. et al., Nature, 376:37 (1995).

• Keramaris, E., et al. 2000. Mol. Cell Neurosci. 15, 368.

• Thornberry, N.A. et al., Science, 281:1312 (1998).

参考文献

生物活性

PubChem BioAssay

生物活性

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