CAS 680590-49-2 N-Ethyl-2-[(6-methoxy-3-pyridinyl)[(2-methylphenyl)sulfonyl]amino]-N-(3-pyridinylmethyl)acetamide (HCID 9981404)

기본 정보

CAS: 680590-49-2
표준 SMILES: CCN(Cc1cccnc1)C(=O)CN(c1ccc(OC)nc1)S(=O)(=O)c1ccccc1C
InChIKey: KJPHTXTWFHVJIG-UHFFFAOYSA-N
분자식: C23H26N4O4S
평균 분자량: 454.5 g/mol
단동위원소 질량: 454.16747631

이름 및 식별자

우선 이름: 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
현지명: 엠파
영어명: EMPA
분자식: C23H26N4O4S
분자량: 454.54

이름 및 동의어

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)-

이름 더 보기

엠파EMPA, 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

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 101 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 7
회전 가능 결합 수: 9
무거운 원자 수: 32
형식 전하: 0
복잡도: 699

실험 및 물리화학적 성질

LogP2.24

물리화학적 성질

끓는 점: 660.7 · 660.7±65.0 °C(Predicted)
밀도: 1.28 · 1.280±0.06 g/cm3(Predicted)
저장 조건: -20 °C · -20°C
용해도: 100 mM · Soluble to 100 mM in DMSO and to 100 mM in ethanol
물리적 상태: 가루
산도 계수 (pKa): 4.77 · 4.77±0.10(Predicted)
색상: 흰색에서 밝은 갈색까지
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

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
risk_code: 22
hazard_code: Xn
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

개요EMPA 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.

용도EMPA is a novel high-affinity, selective antagonist for the OX2 receptor.

공급사41 곳

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]

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