CAS 1235560-28-7 Abt-639 (HCID 46851313)

기본 정보

CAS: 1235560-28-7
표준 SMILES: O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1
InChIKey: AGPIHNZOZNKRGT-CYBMUJFWSA-N
분자식: C20H20ClF2N3O3S
평균 분자량: 455.9 g/mol
단동위원소 질량: 455.0881967

이름 및 식별자

우선 이름: Abt-639
IUPAC: 5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)benzenesulfonamide
영어명: ABT-639
분자식: C20H20ClF2N3O3S
분자량: 455.91

이름 및 동의어

ABT-6391235560-28-7ABT 639ABT-639 free base0G7D0CQ88IBenzenesulfonamide, 4-chloro-2-fluoro-N-(2-fluorophenyl)-5-[[(8aR)-hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]carbonyl]-5-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-4-chloro-2-fluoro-N-(2-fluorophenyl)benzenesulfonamideBENZENESULFONAMIDE, 4-CHLORO-2-FLUORO-N-(2-FLUOROPHENYL)-5-(((8AR)-HEXAHYDROPYRROLO(1,2-A)PYRAZIN-2(1H)-YL)CARBONYL)-5-((8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo(1,2-a)pyrazine-2-carbonyl)-4-chloro-2-fluoro-N-(2-fluorophenyl)benzenesulfonamideRefChem:108576T-type Calcium Channel Blocker ABT-6395-((8aR)-octahydropyrrolo(1,2-a)pyrazine-2-carbonyl)-4-chloro-2-fluoro-N-(2-fluorophenyl)benzene-1-sulfonamide

이름 더 보기

ABT-693CS-2286ABT-639 (ABT639ABT-639, CID 46851313Calcium Channel,Ca channels,Ca2+ channels,inhibit,Inhibitor,ABT639,ABT-6394-CHLORO-2-FLURO-N-(2-FLUOROPHENYL)-5-[(8AR)-HEXAHYDROPYRROLO[1,2-A]PYRAZIN-2(1H)-YLCARBONYL]BENZENESULFONAMIDE

(R)-4-Chloro-2-fluoro-N-(2-fluorophenyl)-5-(octahydropyrrolo[1,2-a]pyrazine-2-carbonyl)benzenesulfonamide4-chloro-2-fluoro-N-(2-fluorophenyl)-5-[[(8aR)-hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl]carbonyl]benzenesulfonamideCHEMBL3589557ABT639MFCD29924737UNII-0G7D0CQ88IC20H20ClF2N3O3SSCHEMBL400073

데이터베이스 식별자

CAS: 1235560-28-7
PubChem CID: 46851313
ChEMBL: CHEMBL3589557、CHEMBL3590674
UNII: 0G7D0CQ88I

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 78.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 7
회전 가능 결합 수: 4
무거운 원자 수: 30
형식 전하: 0
복잡도: 737

물리화학적 성질

끓는 점: 612.2 · 612.2±65.0 °C(Predicted)
밀도: 1.51 · 1.51±0.1 g/cm3(Predicted)
저장 조건: -20 °C · Store at -20°C
용해도: 9.71 · DMSO:9.71(Max Conc. mg/mL);21.3(Max Conc. mM)DMF:14.0(Max Conc. mg/mL);30.71(Max Conc. mM)DMF:PBS (pH 7.2) (1:20):0.04(Max Conc. mg/mL);0.09(Max Conc. mM)Ethanol:0.5(Max Conc. mg/mL);1.1(Max Conc. mM)
물리적 상태: 고체
산도 계수 (pKa): 6.8 · 6.80±0.10(Predicted)
색상: White to off-white
InChIKey: AGPIHNZOZNKRGT-CYBMUJFWSA-N
SMILES: Fc1c(cc(c(c1)Cl)C(=O)N3C[C@@H]4N(CC3)CCC4)[S](=O)(=O)Nc2c(cccc2)F

안전 및 규제

안전 데이터

wgk: WGK 3
Hazard Classifications: Acute Tox. 4 OralSkin Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

개요ABT-639 is a selective T-type calcium channel blocker with efficacy in a wide range of preclinical models of nociceptive and neuropathic pain.ABT-639 produces robust antinociceptive activity in experimental pain models at doses that do not significantly alter psychomotor or hemodynamic function in the rat.

공급사62 곳

郑州阿尔法化工有限公司+86-18530059196 · [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]

湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]

上海波以尔化工有限公司[email protected]

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