プロペントフィリン

Propentofylline

HCID 4938

基本情報

CAS
55242-55-2
標準SMILES
CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C
InChIKey
RBQOQRRFDPXAGN-UHFFFAOYSA-N
分子式
C15H22N4O3
平均分子量
306.36 g/mol
単同位体質量
306.16919056

概要

Propentofylline is an oxopurine.

名称と識別子

優先名称
Propentofylline
IUPAC
3-methyl-1-(5-oxohexyl)-7-propylpurine-2,6-dione
現地名
プロペントフィリン
英語名
PROPENTOFYLLINE
分子式
C15H22N4O3
分子量
306.36

名称と別名

propentofylline55242-55-2PropentophyllineHWA-285HWA 2853,7-Dihydro-3-methyl-1-(5-oxohexyl)-7-propyl-1H-purine-2,6-dionePropentofyllinumPropentofilinaDTXSID40451891H-Purine-2,6-dione, 3,7-dihydro-3-methyl-1-(5-oxohexyl)-7-propyl-NSC-7524245RTA398U4H
名称をさらに表示
プロペントフィリンプロペントフィLリンプロペントフィリン (JAN)1-(5-オキソヘキシル)-3-メチル-7-プロピルキサンチンヘキストール3,7-ジヒドロ-3-メチル-1-(5-オキソヘキシル)-7-プロピル-1H-プリン-2,6-ジオン3-メチル-1-(5-オキソヘキシル)-7-プロピル-2,3,6,7-テトラヒドロ-1H-プリン-2,6-ジオンhoe-285karsivanHOE-285:Hextol:KarsivanPROPENTOFYLLINE USP/EP/BPPropentofylline, 10 mM in DMSO
DTXCID20251891-(5'-oxohexyl)-3-methyl-7-propylxanthineRefChem:869635N06BC023-methyl-1-(5-oxohexyl)-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione611-242-7HextolAlbert-285

データベース識別子

CAS
55242-55-2
PubChem CID
4938
DTXSID
DTXSID4045189
ChEMBL
CHEMBL1079905
ChEBI
CHEBI:32061
UNII
5RTA398U4H
EC Number
611-242-7
Nikkaji
J22.661K

物性

構造計算による物性

XLogP
0.7
極性表面積
75.5 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
22

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15
Human DrugsPharmaceuticals
Animal DrugsPharmaceuticals -> UK Veterinary Medicines Directorate List
Collision Cross Section · 2 件

178.88 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

168.3 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

物理化学的性質

融点
64 · 64-66°C
沸点
541.4 · 541.4±56.0 °C(Predicted)
比重(密度)
1.25 · 1.25±0.1 g/cm3(Predicted)
貯蔵温度
-20 °C · Sealed in dry,Store in freezer, under -20°C
溶解性
2 O: · H2O: 可溶12.4mg/mL
酸解離定数(Pka)
0.58 · 0.58±0.70(Predicted)

化学的性質

化学的特性Off-White Solid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 1.1% (1 of 95) of reports.

Warning

H302 (98.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P319, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 95 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationPropentofylline: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAcute Tox. 4 (98.9%)

安全データ

wgk
3
rtecs
UO8438700
毒性
LD50 in male, female mice, male, female rats (mg/kg): 900, 780, 1150, 940 orally; 168, 170, 180, 195 i.v.; 375, 346, 199, 196 i.p.; 450, 508, 400, 338 s.c. (Inazu)
risk_code
20/21/22
hazard_code
Xn
Hazard Classifications
Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral

化学と産業

薬理情報

ATC Code · 3 件

N - Nervous system

QN - Nervous system

QC - Cardiovascular system

Mechanism of Action · 1 件

Propentofylline is a xanthine derivative and phosphodiesterase inhibitor with purported neuroprotective effects. It inhibits both phosphodiesterase and adenosine uptake. Phosphodiesterase has shown to associated with age-related memory impairment and Alzheimer's disease. β-Amyloid protein 1–42 (β42) can induce apoptosis in the cultured hippocampal neurons, suggesting that it plays an important role in causing neurodegeneration in Alzheimer's disease. Propentofylline is also capable of activating a cAMP–PKA system, depressing the caspase cascade and modifying Bcl-2 family proteins. Propentofylline blocked both the apoptotic features induced by β42 and further induced an anti-apoptotic protein, Bcl-2. It suggests that the protection of propentofylline on the β42-induced neurotoxicity is caused by enhancing anti-apoptotic action through cAMP–PKA system.

MeSH Pharmacological Classification · 1 件

Drugs intended to prevent damage to the brain or spinal cord from ischemia, stroke, convulsions, or trauma. Some must be administered before the event, but others may be effective for some time after. They act by a variety of mechanisms, but often directly or indirectly minimize the damage produced by endogenous excitatory amino acids.

用途と製造

Use ClassificationPharmaceuticals

応用分野

説明Propentofylline is a nootropic indicated for cerebrovascular disorders. Other indications currently under investigation include senile dementia, stroke and hypoxia.

上流・下流製品情報

サプライヤー31 社

阿诺西(上海)生物技术有限公司400-1107768 15058188853 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
艾吉析科技(上海)有限公司17717235263 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]

関連反応

7 件

化合物ノート

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