기본 정보
- CAS
2093388-33-9- 표준 SMILES
CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12- InChIKey
LKCUEUQTTCOYPW-UHFFFAOYSA-N- 분자식
- C41H42N10O6
- 평균 분자량
- 770.8 g/mol
이름 및 식별자
- 우선 이름
- PROTAC BET degrader-2
- IUPAC
- 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
- 영어명
- PROTAC BET degrader-2
- 분자식
- C41H42N10O6
- 분자량
- 770.84
이름 및 동의어
PROTAC BET degrader-22093388-33-94-((3-cyclopropyl-1-ethyl-1H-pyrazol-5-yl)amino)-7-(3,5-dimethylisoxazol-4-yl)-N-(3-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)propyl)-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide4-[(5-cyclopropyl-2-ethylpyrazol-3-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamidePROTACBETdegrader-2PROTAC BET degrader-2?orb1708800CHEMBL4224983SCHEMBL29881245C41H42N10O6EX-A11410MFCD31807624
이름 더 보기
4-[(3-Cyclopropyl-1-ethyl-1H-pyrazol-5-yl)amino]-7-(3,5-dimethyl-4-isoxazolyl)-N-[3-[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1-oxo-1H-isoindol-4-yl]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide9H-Pyrimido[4,5-b]indole-2-carboxamide, 4-[(3-cyclopropyl-1-ethyl-1H-pyrazol-5-yl)amino]-7-(3,5-dimethyl-4-isoxazolyl)-N-[3-[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1-oxo-1H-isoindol-4-yl]propyl]-6-methoxy-4-[(3-cyclopropyl-1-ethyl-1H-pyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-{3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-4-yl]propyl}-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
AKOS037653369BP-40144DA-66945HY-114228CS-0080216G16512T125594-[(5-cyclopropyl-2-ethyl-pyrazol-3-yl)amino]-7-(3,5-dimethylisoxazol-4-yl)-N-[3-[2-(2,6-dioxo-3-piperidyl)-1-oxo-isoindolin-4-yl]propyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
데이터베이스 식별자
- CAS
2093388-33-9- ChEMBL
CHEMBL4224983
물성
구조 계산 물성
- XLogP
- 4.4
- 극성 표면적
- 202 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 57
- 형식 전하
- 0
- 복잡도
- 1,520
물리화학적 성질
- 밀도
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- 50 mg/mL · DMSO : 50 mg/mL (64.86 mM);Water : < 0.1 mg/mL (insoluble)
- 물리적 상태
- Solid
- 산도 계수 (pKa)
- 10.73 · 10.73±0.40(Predicted)
- 색상
- Light yellow to yellow
화학 및 산업
공급사15 곳
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
吉林中科研伸科技有限公司18143011203 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
南通全益生物科技有限公司0513-66337626 18051384581 · [email protected]
江阴康源生物医药科技有限公司0510-86010668 13395169561 · [email protected]
范德(北京)生物科技有限责任公司15911056312 · [email protected]
吉林省沃达生物科技有限公司13504435624 · [email protected]
深圳市创鑫生物科技有限公司13417589054 · [email protected]
ChemeGen 中国18818260767 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海安毕达生物科技有限公司021-61629020 18201956406 · [email protected]
上海弘渠生物医药科技有限公司88888888888 · [email protected]
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