基本情報
- CAS
122110-53-6- 標準SMILES
CCCC(=O)OCOC(=O)C(C)(C)C- InChIKey
GYKLFBYWXZYSOW-UHFFFAOYSA-N- 分子式
- C10H18O4
- 平均分子量
- 202.25 g/mol
- 単同位体質量
- 202.12050905
概要
Pivaloyloxymethyl butyrate (AN-9), an acyloxyalkyl ester prodrug of butyric acid (BA), exhibited low toxicity and significant anticancer activity in vitro and in vivo. It shows greater potency than BA at inducing malignant cell differentiation and tumor growth inhibition and has demonstrated more favorable toxicological, pharmacological, and pharmaceutical properties than BA in preclinical studies.
名称と識別子
- 優先名称
- Pivalyloxymethyl butyrate
- IUPAC
- butanoyloxymethyl 2,2-dimethylpropanoate
- 現地名
- ピバル酸ブチリルオキシメチル
- 英語名
- (PIVALOYLOXY)METHYL BUTYRATE
- 分子式
- C10H18O4
- 分子量
- 202.25
名称と別名
Pivalyloxymethyl butyrateRefChem:929363Pivanex122110-53-6AN-9(PIVALOYLOXY)METHYL BUTYRATEPivaloyloxymethyl butyrateAN 9Butanoic acid,(2,2-dimethyl-1-oxopropoxy)methyl ester37380-45-3pivaloyloxymethylbutyrateAN 9 (ion exchanger)
名称をさらに表示
ピバル酸ブチリルオキシメチルブタン酸ピバリルオキシメチル酪酸ピバロイルオキシメチル酪酸1-オキソ-2,2-ジメチルプロポキシメチルPivalic acid butyryloxymethyl esterButanoic acid pivalyloxymethyl esterButyric acid pivaloyloxymethyl esterButyric acid 1-oxo-2,2-dimethylpropoxymethyl ester
butanoyloxymethyl 2,2-dimethylpropanoateMFCD00209896UNII-55VNK5440PBRN 4861411Butanoic acid, (2,2-dimethyl-1-oxopropoxy)methyl esterAN-9;Pivalyloxymethyl butyrate((2,2-Dimethylpropanoyl)oxy)methyl butanoate55VNK5440P
データベース識別子
- CAS
122110-53-6、37380-45-3- PubChem CID
- 60748
物性
構造計算による物性
- XLogP
- 2.3
- 極性表面積
- 52.6 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 4
- 回転可能結合数
- 7
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 203
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
化学と産業
薬理情報
Mechanism of Action
Pivaloyloxymethyl butyrate is a histone deacetylase inhibitor analog of butyric acid that causes apoptosis of cancer cells through signaling cellular differentiation. It is rapidly and extensively transported intracellularly because of its high lipophilicity, where it undergoes esterase-mediated hydrolysis to form pivalic acid, formaldehyde, and BA.
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