기본 정보
- 표준 SMILES
O=C(O)CCCc1ccccc1- InChIKey
OBKXEAXTFZPCHS-UHFFFAOYSA-N- 분자식
- C10H12O2
- 평균 분자량
- 164.2 g/mol
- 단동위원소 질량
- 164.08372962
개요
4-phenylbutyric acid is a monocarboxylic acid the structure of which is that of butyric acid substituted with a phenyl group at C-4. It is a histone deacetylase inhibitor that displays anticancer activity. It inhibits cell proliferation, invasion and migration and induces apoptosis in glioma cells. It also inhibits protein isoprenylation, depletes plasma glutamine, increases production of foetal haemoglobin through transcriptional activation of the gamma-globin gene and affects hPPARgamma activation. It has a role as an antineoplastic agent, a prodrug, an EC 3.5.1.98 (histone deacetylase) inhibitor and an apoptosis inducer. It is functionally related to a butyric acid. It is a conjugate acid of a 4-phenylbutyrate.
이름 및 식별자
- 우선 이름
- 4-Phenylbutyric Acid
- IUPAC
- 4-phenylbutanoic acid
- 영어명
- 4-Phenylbutyric acid
- 분자식
- C10H12O2
- 분자량
- 164.2
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
1821-12-1- PubChem CID
- 4775
- DTXSID
DTXSID2037631- ChEMBL
CHEMBL1469- ChEBI
CHEBI:41500- UNII
- 7WY7YBI87E
- EC Number
- 217-341-8
- Nikkaji
- J101.512E
물성
구조 계산 물성
- XLogP
- 2.4
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 137
실험 및 물리화학적 성질
Chemical Classes
Other Classes -> Organic Acids
Industrial compound
LogP
2.42
2.32
Physical Description
White or off-white powder; [Alfa Aesar MSDS]
Solid
물리화학적 성질
- 녹는점
- 49 · 49-51 °C(lit.)
- 끓는 점
- 165 °C10 · 165 °C10 mm Hg(lit.)
- 밀도
- 1.0326 · 1.0326 (rough estimate)
- 굴절률
- 1.5405 · 1.5405 (estimate)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 5.3 g/L · 5.3g/L
- 물리적 상태
- 결정성 분말
- 산도 계수 (pKa)
- 4.76 · 4.76(at 25℃)
- 색상
- 흰색에서 약간 노란색
- 수용성
- 40 °C에서 · 40°C에서 5.3g/L
- BRN
- 638180 · 638180
- InChI
- 1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
- InChIKey
- OBKXEAXTFZPCHS-UHFFFAOYSA-N
- SMILES
- OC(=O)CCCc1ccccc1
- LogP
- 2.42 · 2.420
- NIST
- 4 · 4-Phenylbutanoic acid(1821-12-1)
- EPA
- 4 · 4-Phenylbutyric acid (1821-12-1)
화학적 성질
4-Phenylbutyric acid is white to slightly yellowish crystalline powder. It is slightly soluble in chloroform and methanol. Its solubility in water is 5.3 g/l (at 40 °C).
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (83.3%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 12 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Status: Active Update: 15-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16079
Benzenebutanoic acid: Does not have an individual approval but may be used under an appropriate group standard
독성 정보
Hepatotoxicity
While the urea cycle disorders are caused by deficiencies of hepatic enzymes responsible for the elimination of nitrogen, patients generally present with hyperammonemia without other features or biochemical evidence of hepatic injury. Thus, serum aminotransferase, alkaline phosphatase and bilirubin levels are generally normal or only mildly elevated. Newborns presenting with hyperammonemia may have hepatomegaly but other, non-urea cycle, liver function is normal as is hepatic histology. Phenylbutyrate can help to lower ammonia levels acutely and manage to keep them in the normal or near normal range, but generally does not affect other liver functions. In open label studies, a small proportion of patients (particularly with ornithine transcarbamylase [OTC] deficiency) have had ALT or AST elevations, but these have generally been attributed to the underlying condition or its complications. Phenylbutyrate has not been linked to instances of clinically apparent liver injury with jaundice.
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29163900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 22-24/25-36-26
- 위험 참고 사항
- Irritant
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Pharmacodynamics
Phenylbutyric acid decreases elevated plasma ammonia glutamine levels in patients with urea cycle disorders. It increases waste nitrogen excretion in the form of phenylacetylglutamine. In the intestines, phenylbutyric acid was shown to reduce mucosal inflammation, regulate transepithelial fluid transport, and improve oxidative status. Some studies report antineoplastic properties of phenylbutyric acid, showing that phenylbutyric acid can promote growth arrest and apoptosis of cancer cells. It is suggested that phenylbutyric acid can act as an ammonia scavenger, chemical chaperone, and histone deacetylase inhibitor.
Mechanism of Action
Sodium phenylbutyrate is the most commonly used salt used in drug products of phenylbutyric acid. Sodium phenylbutyrate is a pro-drug that rapidly metabolizes to phenylacetate. Phenylacetate is conjugated with phenylacetyl-CoA, which in turn combines with glutamine via acetylation to form phenylacetylglutamine. Phenylacetylglutamine is then excreted by the kidneys, thus providing an alternate mechanism of waste nitrogen excretion to the urea cycle. Phenylacetylglutamine is comparable to urea, as each molecule contains two moles of nitrogen.
Metabolism/Metabolites
The major sites for metabolism of sodium phenylbutyrate are the liver and kidney. Phenylbutyric acid is rapidly metabolized to phenylacetate via beta-oxidation. Phenylacetate is conjugated with phenylacetyl-CoA, which in turn combines with glutamine via acetylation to form phenylacetylglutamine.
FDA Pharmacological Classification
7WY7YBI87E
PHENYLBUTYRIC ACID
Mechanisms of Action [MoA] - Ammonium Ion Binding Activity
Established Pharmacologic Class [EPC] - Nitrogen Binding Agent
Phenylbutyric acid is a Nitrogen Binding Agent. The mechanism of action of phenylbutyric acid is as an Ammonium Ion Binding Activity.
Absorption, Distribution and Excretion
Following oral administration of a single 5g dose of sodium phenylbutyrate, the Cmax was 195-218 µg/mL under fasting conditions and the Tmax was one hour. The effect of food on drug absorption is unknown.
Approximately 80–100% of the dose was excreted by the kidneys within 24 hours as the conjugation product, phenylacetylglutamine. For each gram of sodium phenylbutyrate administered, it is estimated that between 0.12–0.15 grams of phenylacetylglutamine nitrogen are produced.
용도 및 제조
응용 분야
일반 설명4-Phenylbutyric acid (4-PBA) is a small-molecular-weight fatty acid with a terminal aromatic group, and its sodium salt (sodium 4-phenyl butyrate) has been used for the treatment of urea cycle disorders. This molecule is also used for the treatment of sickle cell diseases and thalassemia owing to its ability to activate β-globin transcription. Moreover, 4-PBA is employed as an orally bioavailable agent for the treatment of spinal muscular atrophy (SMA) and tumors. Neuroprotective Effects of 4-phenylbutyric Acid and Its Derivatives: Possible Therapeutics for Neurodegenerative Diseases
제조 방법
4-phenylbutyric acid is obtained by the reaction of benzene with butyrolactone in the presence of aluminum chloride, followed by neutralization with base.Synthesis of 4-phenylbutyric acid
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의4-Phenylbutyric acid is a monocarboxylic acid the structure of which is that of butyric acid substituted with a phenyl group at C-4. It is a histone deacetylase inhibitor that displays anticancer activity. It inhibits cell proliferation, invasion and migration and induces apopto is in glioma cells. It also inhibits protein isoprenylation, depletes plasma glutamine, increases production of foetal haemoglobin through transcriptional activation of the gamma-globin gene and affects hPPARgamma activation.
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