基本情報
- CAS
680590-49-2- 標準SMILES
CCN(Cc1cccnc1)C(=O)CN(c1ccc(OC)nc1)S(=O)(=O)c1ccccc1C- InChIKey
KJPHTXTWFHVJIG-UHFFFAOYSA-N- 分子式
- C23H26N4O4S
- 平均分子量
- 454.5 g/mol
- 単同位体質量
- 454.16747631
名称と識別子
- 優先名称
- N-Ethyl-2-[(6-methoxy-3-pyridinyl)[(2-methylphenyl)sulfonyl]amino]-N-(3-pyridinylmethyl)acetamide
- IUPAC
- N-ethyl-2-[(6-methoxy-3-pyridinyl)-(2-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide
- 英語名
- EMPA
- 分子式
- C23H26N4O4S
- 分子量
- 454.54
名称と別名
N-Ethyl-2-[(6-methoxy-3-pyridinyl)[(2-methylphenyl)sulfonyl]amino]-N-(3-pyridinylmethyl)acetamideN-Ethyl-2-((6-methoxy-3-pyridinyl)((2-methylphenyl)sulfonyl)amino)-N-(3-pyridinylmethyl)acetamideRefChem:829844EMPA680590-49-2N-Ethyl-2-((N-(6-methoxypyridin-3-yl)-2-methylphenyl)sulfonamido)-N-(pyridin-3-ylmethyl)acetamideVT87V86D7WCHEMBL2385132MFCD23381172N-Ethyl-2-[(6-methoxy-3-pyridinyl)[(2-methylphenyl)sulfonyl]amino]-N-(3-pyridinylmethyl)-acetamide7MAAcetamide, N-ethyl-2-((6-methoxy-3-pyridinyl)((2-methylphenyl)sulfonyl)amino)-N-(3-pyridinylmethyl)-
名称をさらに表示
EMPA, CID 9981404EMPA, 10 mM in DMSOHypocretin Receptor,EMPA,Orexin Receptor (OX Receptor),HCRT Receptor,inhibit,InhibitorAcetamide, N-ethyl-2-[(6-methoxy-3-pyridinyl)[(2-methylphenyl)sulfonyl]amino]-N-(3-pyridinylmethyl)-
N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamideN-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamideEMPA?UNII-VT87V86D7WGTPL4037orb1219955orb1309708SCHEMBL1040297
物性
構造計算による物性
- XLogP
- 2.5
- 極性表面積
- 101 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 7
- 回転可能結合数
- 9
- 重原子数
- 32
- 形式電荷
- 0
- 複雑度
- 699
実験および物理化学的性質
LogP2.24
物理化学的性質
- 沸点
- 660.7 · 660.7±65.0 °C(Predicted)
- 比重(密度)
- 1.28 · 1.280±0.06 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · -20°C
- 溶解性
- 100 mM · Soluble to 100 mM in DMSO and to 100 mM in ethanol
- 外見
- Powder
- 酸解離定数(Pka)
- 4.77 · 4.77±0.10(Predicted)
- 色
- 白から薄茶色
- InChI
- 1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3
- InChIKey
- KJPHTXTWFHVJIG-UHFFFAOYSA-N
- SMILES
- [S](=O)(=O)(N(CC(=O)N(CC)Cc3cnccc3)c2cnc(cc2)OC)c1c(cccc1)C
安全と法規制
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
危険有害性情報
Hazard Classes and CategoriesAcute Tox. 4 (100%)
安全データ
- wgk
- 3
- risk_code
- 22
- hazard_code
- Xn
- Hazard Classifications
- Acute Tox. 4 Oral
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
説明EMPA is an orexin 2 receptor (OX2R) antagonist (Ki = 1.1 nM). It is selective for OX2R over OX1R (Ki = 900 nM). EMPA inhibits orexin-A- and orexin-B-induced calcium mobilization (IC50s = 8.8 and 7.9 nM, respectively) and increases orexin-A- and orexin-B-induced inositol phosphate accumulation (EC50s = 1.1 and 2.4 nM, respectively) in CHO(dHFr-) cells expressing recombinant human OX2R. It reduces spontaneous locomotor activity and orexin-B-induced hyperlocomotion in mice when administered at doses ranging between 10 and 300 mg/kg.
使用EMPA is a novel high-affinity, selective antagonist for the OX2 receptor.
サプライヤー41 社
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海冬洋生物科技有限公司0512-13601744364 13601744364
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
InvivoChem中国13549236410 · [email protected]
上海瀚香生物科技有限公司177-54423994 17754423994 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
上海喀露蓝科技有限公司18149758185 18149758185 · [email protected]
上海毕得医药科技股份有限公司
関連反応
2 件
化合物ノート
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