CAS 200484-11-3 Chs-828 (HCID 178512290)

基本情報

CAS: 200484-11-3
標準SMILES: N#CNC(=Nc1ccncc1)NCCCCCCOc1ccc(Cl)cc1
InChIKey: BOIPLTNGIAPDBY-UHFFFAOYSA-N
分子式: C19H22ClN5O
平均分子量: 371.9 g/mol
単同位体質量: 371.151288

名称と識別子

優先名称: Chs-828
IUPAC: 2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine
現地名: CHS-828
英語名: CHS-828
分子式: C19H22ClN5O
分子量: 371.86

名称と別名

200484-11-3CHS-828CHS 828GMX-1778CHS8288LAP87DNSZRefChem:577082Pyridyl Cyanoguanidine CHS 828N-(6-(4-Chlorophenoxy)hexyl)-N'-Cyano-N''-4-Pyridylcyanoguanidine(Z)-N'-(6-(4-chlorophenoxy)hexyl)-N-cyano-N''-(pyridin-4-yl)guanidineGMX17782-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine

名称をさらに表示

N-[6-(4-クロロフェノキシ)ヘキシル]-N′-シアノ-N′′-(4-ピリジル)グアニジン1-(4-ピリジル)-2-シアノ-3-[6-(4-クロロフェノキシ)ヘキシル]グアニジンN-[6-(4-クロロフェノキシ)ヘキシル]-N'-シアノ-N''-(ピリジン-4-イル)グアニジンMX1778HS-828GMX1778, >98%MX1778? CHS-828GMX1778(CHS-828)CHS-828 (GMX1778)CHS-828, 10 mM in DMSO

1-[6-(4-Chlorophenoxy)hexyl]-3-cyano-2-pyridin-4-ylguanidineGuanidine, N-[6-(4-chlorophenoxy)hexyl]-N'-cyano-N''-4-pyridinyl-GMX 1778MFCD03700766CHEMBL172891-(6-(4-chlorophenoxy)hexyl)-2-cyano-3-(pyridin-4-yl)guanidineUNII-8LAP87DNSZC19H22ClN5O

データベース識別子

CAS: 200484-11-3
PubChem CID: 148198

物性

構造計算による物性

XLogP: 4.3
極性表面積: 82.3 Å²
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: 11
重原子数: 26
形式電荷: 0
複雑度: 450

物理化学的性質

融点: 166 · 166-168°C
沸点: 532.1 · 532.1±58.0 °C(Predicted)
比重(密度): 1.18 · 1.18±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
溶解性: 20 mg/mL、透明 · DMSO：可溶20mg/mL、透明
外見: 粉
酸解離定数(Pka): 7.36 · 7.36±0.10(Predicted)
色: 白からベージュ
安定性: -20 °C · -20°C の DMSO 溶液で最大 3 か月間保存できます。
InChI: 1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)
InChIKey: BOIPLTNGIAPDBY-UHFFFAOYSA-N
SMILES: Clc1ccc(cc1)OCCCCCCN\C(=N\C#N)\Nc2ccncc2

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 67 reports by companies from 2 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. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
risk_code: 25-36/37/38
hazard_code: T
safety_code: 26-45
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野 · 2 件

説明CHS-828 is a pyridyl cyanoguanidine anti-tumor agent that has been identified as a competitive inhibitor of Nampt as well as an inhibitor of NF-κB pathway activity. CHS-828 has potent cytotoxic effects in human breast (IC50 = 7.3 nM) and lung cancer (IC50 = 0.5 nM) cells both in vitro and in vivo. In nude mice bearing human tumor xenografts, CHS-828, at 20-50 mg/kg/day, inhibits the growth of MCF-7 breast cancer tumors and induces regression of NYH small cell lung cancer tumors.

使用GMX1778 is an anticancer agent that inhibits cellular synthesis of NAD.

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化合物ノート

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