NS-398

N-(2-(Cyclohexyloxy)-4-nitrophenyl)methanesulfonamide

HCID 4553CAS 123653-11-2

基本情報

標準SMILES: CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1
InChIKey: KTDZCOWXCWUPEO-UHFFFAOYSA-N
分子式: C13H18N2O5S
平均分子量: 314.36 g/mol
単同位体質量: 314.09364268

概要

NS-398 is a C-nitro compound that is N-methylsulfonyl-4-nitroaniline bearing an additional cyclohexyloxy substituent at position 2. It has a role as an antineoplastic agent and a cyclooxygenase 2 inhibitor. It is a sulfonamide, an aromatic ether and a C-nitro compound. It is functionally related to a 4-nitroaniline.

名称と識別子

優先名称: N-(2-(Cyclohexyloxy)-4-nitrophenyl)methanesulfonamide
IUPAC: N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide
現地名: NS-398
英語名: NS-398
分子式: C13H18N2O5S
分子量: 314.36

名称と別名

ns-398123653-11-2N-[2-(Cyclohexyloxy)-4-nitrophenyl]methanesulfonamideN-(2-Cyclohexyloxy-4-nitrophenyl)methanesulfonamideNS398N-(2-(cyclohexyloxy)-4-nitrophenyl)methanesulfonamide9SP55KM2KSDTXSID8041084Methanesulfonamide, N-(2-(cyclohexyloxy)-4-nitrophenyl)-CHEBI:73458N-[2-Cyclohexyloxy-4-nitrophenyl]methanesulfonamideMethanesulfonamide, N-[2-(cyclohexyloxy)-4-nitrophenyl]-

名称をさらに表示

N-(2-シクロヘキシルオキシ-4-ニトロフェニル)メタンスルホンアミドN-[2-(シクロヘキシルオキシ)-4-ニトロフェニル]メタンスルホンアミドN-(メチルスルホニル)-2-(シクロヘキシルオキシ)-4-ニトロアニリンNS NSCS-2231NS-398 98%Taisho NS 398NS-398 (NS 398NS-398 USP/EP/BPglycolysis inhibitorNS-398, 10 mM in DMSONS 398, COX-2 inhibitor

RefChem:166921DTXCID6021084NS 398MFCD00882995CCRIS 8523n-[2-(cyclohexyloxy)-4-nitrophenyl]-methanesulfonamideCHEMBL7162GTPL8976

データベース識別子

CAS: 123653-11-2
PubChem CID: 4553
DTXSID: DTXSID8041084
ChEMBL: CHEMBL7162
ChEBI: CHEBI:73458
UNII: 9SP55KM2KS
Nikkaji: J541.148C

物性

構造計算による物性

XLogP: 2.9
極性表面積: 110 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 4
重原子数: 21
形式電荷: 0
複雑度: 450

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

物理化学的性質

融点: 124 · 124-126 °C(Solv: ethyl acetate (141-78-6); hexane (110-54-3))
沸点: 490.6 · 490.6±55.0 °C(Predicted)
比重(密度): 1.377 · 1.377±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 5 mg/mL · DMSO: >5 mg/mL
外見: 個体
酸解離定数(Pka): 6.33 · 6.33±0.10(Predicted)
色: オフホワイト
InChI: 1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
InChIKey: KTDZCOWXCWUPEO-UHFFFAOYSA-N
SMILES: CS(=O)(=O)Nc1ccc(cc1OC2CCCCC2)[N+]([O-])=O

安全と法規制

安全データ

wgk: 3
hs_code: 2935.90.9500
safety_code: 22-24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

MeSH Pharmacological Classification · 2 件

Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects.

Compounds or agents that combine with cyclooxygenase (PROSTAGLANDIN-ENDOPEROXIDE SYNTHASES) and thereby prevent its substrate-enzyme combination with arachidonic acid and the formation of eicosanoids, prostaglandins, and thromboxanes.

応用分野

説明NS-398 is a selective inhibitor of cyclooxygenase-2 (COX-2). The IC50 values for human recombinant COX-1 and -2 are 75 and 1.77 μM, respectively. The IC50 values for ovine COX-1 and -2 are 220 and 0.15 μM, respectively.

使用NS-398 is a selective Cox-2 inhibitor neuroprotective agent.

上流・下流製品情報

下流製品

グリオキサールアクリルアミド

サプライヤー50 社

南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]

補足説明

定義ChEBI: A C-nitro compound that is N-methylsulfonyl-4-nitroaniline bearing an additional cyclohexyloxy substituent at position 2.