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基本情報
- CAS
61422-45-5- 標準SMILES
CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O- InChIKey
AOCCBINRVIKJHY-UHFFFAOYSA-N- 分子式
- C11H16FN3O3
- 平均分子量
- 257.26 g/mol
- 単同位体質量
- 257.11756954
名称と識別子
- 優先名称
- Carmofur
- IUPAC
- 5-fluoro-N-hexyl-2,4-dioxopyrimidine-1-carboxamide
- 現地名
- カルモフール
- 英語名
- Carmofur
- 分子式
- C11H16FN3O3
- 分子量
- 257.26
名称と別名
carmofur61422-45-5MifurolHCFU1-Hexylcarbamoyl-5-fluorouracilCarmofurum1(2H)-Pyrimidinecarboxamide, 5-fluoro-N-hexyl-3,4-dihydro-2,4-dioxo-DTXSID2045941HA82M3RAB2NSC-758963DTXCID0025941N-hexylcarbamoyl-5-fluorouracil
名称をさらに表示
1ヘキシルカルバモイル5フルオロウラシルカルモフール5-フルオロ-1-ヘキシルカルバモイルウラシルカルモフール (JP17)1-(ヘキシルカルバモイル)-5-フルオロウラシル5-フルオロ-N-ヘキシル-3,4-ジヒドロ-2,4-ジオキソ-1(2H)-ピリミジンカルボキサミド5-フルオロ-N-ヘキシル-3,4-ジヒドロ-2,4-ジオキソ-1(2H)-ピリミジンカルボアミド1-ヘキシルカルバモイル-5-フルオロウラシルヤマフールミフロールカルモフル5-フルオロ-N-ヘキシル-3,4-ジヒドロ-2,4-ジオキソピリミジン-1(2H)-カルボアミド5-フルオロ-N-ヘキシル-2,4-ジオキソ-1,2,3,4-テトラヒドロピリミジン-1-カルボキサミドHCFUTMCarmofur >Carmofur CarmofurCarmofur, ≥ 98.0%Carmofur USP/EP/BPCarmofur - Bio-X ?Carmofur, 10 mM in DMSO
RefChem:574685L01BC045-Fluoro-1-(hexylaminocarbonyl)uracil5-fluoro-N-hexyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-1-carboxamide689-431-9C11H16FN3O35-fluoro-N-hexyl-2,4-dioxo-3,4-dihydropyrimidine-1(2H)-carboxamideMFCD00866284
データベース識別子
- CAS
61422-45-5- PubChem CID
- 2577
- DTXSID
DTXSID2045941- ChEMBL
CHEMBL460499- ChEBI
CHEBI:31360- UNII
- HA82M3RAB2
- EC Number
- 689-431-9
- Nikkaji
- J1.101K
物性
構造計算による物性補完中
- XLogP
- 2.6
- 極性表面積
- 78.5 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 4
- 回転可能結合数
- 5
- 重原子数
- 18
- 形式電荷
- 0
- 複雑度
- 382
実験および物理化学的性質
Melting Point283
Collision Cross Section
153.85 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；158.89 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；157.91 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；148.42 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
物理化学的性質
- 融点
- 110 · 110-111
- 比重(密度)
- 1.2287 · 1.2287 (estimate)
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 15 mg/mL · DMSO：>15mg/mL
- 外見
- 粉
- 酸解離定数(Pka)
- 6.94 · 6.94±0.10(Predicted)
- 色
- ホワイトからオフホワイト
- Merck
- 14 · 14,1844
- InChI
- 1S/C11H16FN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18)
- InChIKey
- AOCCBINRVIKJHY-UHFFFAOYSA-N
- SMILES
- CCCCCCNC(=O)N1C=C(F)C(=O)NC1=O
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Hazard Classes and CategoriesAcute Tox. 3 (100%)；Repr. 2 (100%)
安全データ
- wgk
- 3
- rtecs
- UV7714000
- ridadr
- UN 2811 6.1 / PGII
- hs_code
- 29335990
- risk_code
- 60-61-25
- hazard_code
- Xi,T
- hazard_note
- Irritant
- safety_code
- 45
- hazard_class
- 6.1
- packing_group
- III
- Hazard Classifications
- Acute Tox. 3 OralRepr. 2
- ストレージクラス
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
化学と産業
薬理情報
ATC Code
L - Antineoplastic and immunomodulating agents；L01 - Antineoplastic agents；L01B - Antimetabolites；L01BC - Pyrimidine analogues；L01BC04 - Carmofur
QL - Antineoplastic and immunomodulating agents；QL01 - Antineoplastic agents；QL01B - Antimetabolites；QL01BC - Pyrimidine analogues；QL01BC04 - Carmofur
MeSH Pharmacological ClassificationSubstances that inhibit or prevent the proliferation of NEOPLASMS.
応用分野
用途生体内でフルオロウラシルに 代謝されて DNA 合成を阻害します。
用途がん研究用試薬。
説明Carmofur is an inhibitor of acid ceramidase (IC50 = 79 nM for the rat enzyme) and a derivative of 5-flurouracil . It reduces acid ceramidase activity in a dose- and time-dependent manner and induces intracellular accumulation of various ceramide species, including C18 ceramide , C16 ceramide , and C14 ceramide in SW403 colon and LNCaP prostate cancer cells. Carmofur induces apoptosis in SW403 cells without inhibiting DNA synthesis (IC50 = 1,212 mM for human thymidylate synthetase). It also reduces acid ceramidase activity and increases ceramide accumulation in mouse lung and brain when administered at doses of 10 and 30 mg/kg.
使用Carmofur has been used as an inhibitor of acid ceramidase to study its effects on glucosylsphingosine (GlcSph) production in human embryonic kidney 293T (HEK293T) cells. It has also been used as an inhibitor of acid ceramidase to study its effects on acid‐mediated hydrolysis of ceramide which kicks-in consumption and the generation of sphingosine .
上流・下流製品情報
上流原料
サプライヤー
関連反応
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化合物ノート
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