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기본 정보
- CAS
1820812-16-5- 표준 SMILES
Cc1c(Cc2ccc(-n3cccn3)cc2)cc2c(c1F)CN([C@H]1COCC[C@@H]1O)C2=O- InChIKey
WFSARWQASFQZMG-VXKWHMMOSA-N- 분자식
- C24H24FN3O3
- 평균 분자량
- 421.5 g/mol
- 단동위원소 질량
- 421.1801698
이름 및 식별자
- 우선 이름
- Tak-071
- IUPAC
- 4-fluoro-2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
- 영어명
- TAK-071
- 분자식
- C24H24FN3O3
- 분자량
- 421.46
이름 및 동의어
TAK-0711820812-16-559XC9G796Y4-Fluoro-2-((3S, 4S)-4-hydroxytetrahydro-2H-pyran-3-yl)-5-methyl-6-(4(1H-pyrazol-1-yl)benzyl)-2, 3-dihydro-1H-isoindol-1-oneL-Threo-pentitol, 1,5-anhydro-2,4-dideoxy-2-(4-fluoro-1,3-dihydro-5-methyl-1-oxo-6-((4-(1H-pyrazol-1-yl)phenyl)methyl)-2H-isoindol-2-yl)-4-fluoro-2-((3S,4S)-4-hydroxytetrahydro-2H-pyran-3-yl)-5-methyl-6-(4-(1H-pyrazol-1-yl)benzyl)-2,3-dihydro-1H-isoindol-1-one4-fluoro-2-[(3s,4s)-4-hydroxytetrahydro-2h-pyran-3-yl]-5-methyl-6-[4-(1h-pyrazol-1-yl)benzyl]-2,3-dihydro-1h-isoindol-1-oneRefChem:187180UNII-59XC9G796Y6-(4-(1H-PYRAZOL-1-YL)BENZYL)-4-FLUORO-2-((3S,4S)-4-HYDROXYTETRAHYDRO-2H-PYRAN-3-YL)-5-METHYLISOINDOLIN-1-ONE4-fluoro-2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-oneorb1309039
이름 더 보기
CPD2800TAK071TAK 071TAK-071, 10 mM in DMSOmAChR,inhibit,TAK071,TAK-071,Muscarinic acetylcholine receptor,TAK 071,InhibitorL-threo-Pentitol, 1,5-anhydro-2,4-dideoxy-2-[4-fluoro-1,3-dihydro-5-methyl-1-oxo-6-[[4-(1H-pyrazol-1-yl)phenyl]methyl]-2H-isoindol-2-yl]-
CHEMBL4594351SCHEMBL17201222SCHEMBL29362199GTPL12302WFSARWQASFQZMG-VXKWHMMOSA-NTAK-071?EX-A12361AKOS040739717
데이터베이스 식별자
- CAS
1820812-16-5- PubChem CID
- 92042879
- ChEMBL
CHEMBL4594351- UNII
- 59XC9G796Y
- Nikkaji
- J3.761.092E
물성
구조 계산 물성보충 중
- XLogP
- 2.7
- 극성 표면적
- 67.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 644
물리화학적 성질
- 끓는 점
- 658.7 · 658.7±55.0 °C(Predicted)
- 밀도
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- 135 mg/mL · DMSO : 135 mg/mL (320.32 mM)
- 물리적 상태
- Solid
- 산도 계수 (pKa)
- 13.94 · 13.94±0.40(Predicted)
- 색상
- White to off-white
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Drugs that bind to and activate muscarinic cholinergic receptors (RECEPTORS, MUSCARINIC). Muscarinic agonists are most commonly used when it is desirable to increase smooth muscle tone, especially in the GI tract, urinary bladder and the eye. They may also be used to reduce heart rate.
공급사23 곳
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