기본 정보
- CAS
1883548-87-5- 표준 SMILES
O=c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]c(=O)n1C1CCCCC1- InChIKey
MFABFKUNLDYKGH-UHFFFAOYSA-N- 분자식
- C21H25F3N4O2
- 평균 분자량
- 422.4 g/mol
- 단동위원소 질량
- 422.19296054
개요
3-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]-1H-pyrimidine-2,4-dione is a member of piperazines.
이름 및 식별자
- 우선 이름
- 3-cyclohexyl-6-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)pyrimidine-2,4(1H,3H)-dione
- IUPAC
- 3-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione
- 영어명
- ML-179
- 분자식
- C21H25F3N4O2
- 분자량
- 422.44
이름 및 동의어
1883548-87-5ML179ML 1793-cyclohexyl-6-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)pyrimidine-2,4(1H,3H)-dioneCHEMBL43034673-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]-1H-pyrimidine-2,4-dione3-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]-2,4(1H,3H)-pyrimidinedione2,4(1H,3H)-Pyrimidinedione, 3-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]3-Cyclohexyl-6-[4-[3-(trifluoro methyl)phenyl]piperazin-1-yl] -1H-pyrimidine-2,4-dione3-cyclohexyl-6-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}-1,2,3,4-tetrahydropyrimidine-2,4-dione3-cyclohexyl-6-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}pyrimidine-2,4(1H,3H)-dione-1H-pyrimidine-2,4-dione
이름 더 보기
ML-179ML179, 10 mM in DMSO3-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione3-Cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-2,4(1H,3H)-pyrimidinedione2,4(1H,3H)-Pyrimidinedione, 3-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]-
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 55.9 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 682
물리화학적 성질
- 밀도
- 1.329 · 1.329±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- 10 mg/ml · DMSO: 10 mg/ml
- 물리적 상태
- 결정성 고체
- 산도 계수 (pKa)
- 9.37 · 9.37±0.40(Predicted)
- 색상
- White to off-white
- InChI
- InChI=1S/C21H25F3N4O2/c22-21(23,24)15-5-4-8-17(13-15)26-9-11-27(12-10-26)18-14-19(29)28(20(30)25-18)16-6-2-1-3-7-16/h4-5,8,13-14,16H,1-3,6-7,9-12H2,(H,25,30)
- InChIKey
- MFABFKUNLDYKGH-UHFFFAOYSA-N
- SMILES
- C1(=O)NC(N2CCN(C3=CC=CC(C(F)(F)F)=C3)CC2)=CC(=O)N1C1CCCCC1
화학 및 산업
응용 분야
용도ML-179 is a potent inverse agonist of liver receptor homolog-1 (LRH-1). It induces the death of estrogen-receptor negative MDA-MB-231 breast cancer cells.
공급사34 곳
沈阳中申泽康生物医学技术研究有限公司024-88590548 18698872706 · [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]
Nantong HI-FUTURE Biology Co., Ltd.+86-18051384581 · [email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
Wuhan Jingkang en Biomedical Technology Co., Ltd+86-0086-13720134139 · [email protected]
上海楼岚生物科技有限公司021-52996696，15000506266 15000506266
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
淄博航宇生物科技发展有限公司13053322091 13053322091 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
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