CAS: 2242464-44-2; (S)-6-(4-Chlorophenyl)-N-(1-Hydroxypropan-2-yl)-2-(1-Methyl-1H-Pyrazol-4-yl)-3-Oxo-2,3-Dihydropyridazine-4-Carboxamide

英文名称(S)-6-(4-Chlorophenyl)-N-(1-Hydroxypropan-2-yl)-2-(1-Methyl-1H-Pyrazol-4-yl)-3-Oxo-2,3-Dihydropyridazine-4-Carboxamide
中文名称(S)-6-(4-氯苯基)-N-(1-羟基丙-2-基)-2-(1-甲基-1H-H-4-基)-3-氧代-2,3-二氢哒嗪-4-甲酰胺
IUPAC名称(S)-6-(4-chlorophenyl)-N-(1-hydroxypropan-2-yl)-2-(1-methyl-1H-pyrazol-4-yl)-3-oxo-2,3-dihydropyridazine-4-carboxamide
其它别名Ahr Antagonist 3; (S)-6-(4-Chlorophenyl)-N-(1-Hydroxypropan-2-yl)-2-(1-Methyl-1H-Pyrazol-4-yl)-3-Oxo-2,3-Dihydropyridazine-4-Carboxamide; 4-Pyridazinecarboxamide, 6-(4-Chlorophenyl)-2,3-Dihydro-N-[(1S)-2-Hydroxy-1-Methylethyl]-2-(1-Methyl-1H-Pyrazol-4-yl)-3-Oxo-; 6-(4-Chlorophenyl)-N-[(2S)-1-Hydroxypropan-2-Yl]-2-(1-Methylpyrazol-4-yl)-3-Oxopyridazine-4-Carboxamide
CAS编号2242464-44-2
MFCD编号:MFCD32693912
FDA UNII编号:Y87V4WXQ4Z
分子式:C18H18ClN5O3分子量:387.83
产品CID: 1160072
产品分类Inhibitors/Agonists → GPCR/G Protein → Adenosine Receptor | Aromatic Heterocycles | Inhibitors/Agonists → Metabolic Enzyme → AhR

相似结构搜索
InChIKey: YAGSZKAJPHGVOV-NSHDSACASA-N
InChI=1S/C18H18ClN5O3/c1-11(10-25)21-17(26)15-7-16(12-3-5-13(19)6-4-12)22-24(18(15)27)14-8-20-23(2)9-14/h3-9,11,25H,10H2,1-2H3,(H,21,26)/t11-/m0/s1
计算化学: 氢键受体数5.0氢键供体数2.0可旋转键数5.0

物理性质

密度1.42±0.1 g/cm3(预测)
pKa:11.81±0.20(预测)
LogP:1.7
溶解性DMSO:64.0(Max Conc. mg/mL);165.02(Max Conc. Mm)
外观形态淡黄色至绿黄色固体
储存条件Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
产品应用该化合物是一种强力和口服活性丙烯烃受体(AHR)对立体,IC50为341纳米M;它显示出治疗固态肿瘤的潜力.

MSDS等安全信息

GHS符号GHS07
警示词Warning
危险描述H302-H315-H319-H335
防范说明P261-P280-P301+P312-P302+P352-P305+P351+P338

合成工艺路线路线简述

📜2,4'-二氯苯乙酮在水,Sodium Acetate,Potassium Carbonate,溶剂黄146,N,N-二异丙基乙胺,N-[(Dimethylamino)-3-Oxo-1H-1,2,3-Triazolo[4,5-B]Pyridin-1-Yl-Methylene]-N-Methylmethanaminium Hexafluorophosphate,Copper Dichloride,Lithium Hydroxide体系中,用 N,N-二甲基甲酰胺,丙酮,乙腈作为反应溶剂,反应 49.0H,获得 Bay-2416964
参考文献:[En] 2-Heteroaryl-3-Oxo-2,3-Dihydropyridazine-4-Carboxamides For The Treatment Of Cancer[Fr] 2-Hétéroaryl-3-Oxo-2,3-Dihydropyridazine-4-Carboxamides Pour Le Traitement Du Cancer
标题:[En] 2-Heteroaryl-3-Oxo-2,3-Dihydropyridazine-4-Carboxamides For The Treatment Of Cancer[Fr] 2-Hétéroaryl-3-Oxo-2,3-Dihydropyridazine-4-Carboxamides Pour Le Traitement Du Cancer
摘要:本发明涵盖了一般式(I)的2-杂环芳基-3-酮基-2,3-二氢吡啶嗪-4-羧酰胺化合物,其中x,R1,R2,R3,R4和r5如本文所定义,制备所述化合物的方法,用于制备所述化合物的有用中间体化合物,包含所述化合物的药物组合物和组合物,以及利用所述化合物制造用于治疗或预防疾病的药物组合物,特别是癌症或与异常ahr信号传导相关的疾病,或与失调免疫反应或其他与异常ahr信号传导相关的疾病,作为单一药剂或与其他活性成分组合使用.

海关参考信息

2903919090-氯苯
2905121000-正丙醇
2912110000-甲醛
2922110001-单乙醇胺
💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
详情请参考：📖 海关编码查询和海关进出口税则

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实用工具

📌 第三方产品分析报告

✅ COA系统入驻 | 共享模式

主要参考文献

1: Kober C, Roewe J, Schmees N, Roese L, Roehn U, Bader B, Stoeckigt D, Prinz F, Gorjánácz M, Roider HG, Olesch C, Leder G, Irlbacher H, Lesche R, Lefranc J, Oezcan-Wahlbrink M, Batra AS, Elmadany N, Carretero R, Sahm K, Oezen I, Cichon F, Baumann D, Sadik A, Opitz CA, Weinmann H, Hartung IV, Kreft B, Offringa R, Platten M, Gutcher I. Targeting the aryl hydrocarbon receptor (AhR) with BAY
2416964: a selective small molecule inhibitor for cancer immunotherapy. J Immunother Cancer. 2023 Nov;11(11):e007495. doi: 10.1136/jitc-2023-007495.
2: Dexheimer TS, Coussens NP, Silvers T, Jones EM, Chen L, Fang J, Morris J, Moscow JA, Doroshow JH, Teicher BA. Combination screen in multi-cell type tumor spheroids reveals interaction between aryl hydrocarbon receptor antagonists and E1 ubiquitin-activating enzyme inhibitor. SLAS Discov. 2024 Oct;29(7):100186. doi: 10.1016/j.slasd.2024.100186. Epub 2024 Oct 1.