기본 정보
- CAS
460331-61-7- 표준 SMILES
Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCCC3- InChIKey
GDPDARVUXXOYAJ-UHFFFAOYSA-N- 분자식
- C20H22N4O2S
- 평균 분자량
- 382.5 g/mol
개요
2-furanyl-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-piperazinyl]methanone is a N-arylpiperazine.
이름 및 식별자
- 우선 이름
- 2-Furanyl-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-piperazinyl]methanone
- IUPAC
- furan-2-yl-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
- 영어명
- ML192
- 분자식
- C20H22N4O2S
- 분자량
- 382.47928
이름 및 동의어
ML192460331-61-7MLS000526305furan-2-yl(4-(2-methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanonefuran-2-yl-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone2-furanyl-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1-piperazinyl]methanoneSMR0001167792-furanyl[4-(5,6,7,8-tetrahydro-2-methyl[1]benzothieno[2,3-d]pyrimidin-4-yl)-1-piperazinyl]-methanone2-Furanyl[4-(5,6,7,8-tetrahydro-2-methyl[1]benzothieno[2,3-d]pyrimidin-4-yl)-1-piperazinyl]methanoneFuran-2-yl-[4-(2-methyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-yl)-piperazin-1-yl]-methanoneOprea1_108044Oprea1_303287
이름 더 보기
CID1434953CID-1434953CID 1434953ML192, 10 mM in DMSOMethanone, 2-furanyl[4-(5,6,7,8-tetrahydro-2-methyl[1]benzothieno[2,3-d]pyrimidin-4-yl)-1-piperazinyl]-
MLS003183105orb1696045CHEMBL1402920SCHEMBL31691578BDBM61427CHEBI:93587cid_1434953HMS2491B08
데이터베이스 식별자
- CAS
460331-61-7- ChEMBL
CHEMBL1402920- ChEBI
CHEBI:93587
물성
구조 계산 물성
- XLogP
- 4
- 극성 표면적
- 90.7 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 556
물리화학적 성질
- 밀도
- 1.338 · 1.338±0.06 g/cm3(Predicted)
- 용해도
- 10 mg/ml; · DMF: 10 mg/ml; DMSO: 5 mg/ml; Ethanol: 15 mg/ml; Ethanol:PBS (pH 7.2)(1:2): 0.30 mg/ml
- 물리적 상태
- 결정성 고체
- 산도 계수 (pKa)
- 6.1 · 6.10±0.20(Predicted)
- 색상
- White to off-white
화학 및 산업
응용 분야
개요ML-192 is an antagonist of GPR55 (IC50 = 702 nM). It is selective for GPR55 over the cannabinoid (CB) receptors CB1 and CB2, as well as GPR35 (IC50s = >32 μM).
공급사16 곳
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
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銳迪國際科技有限公司18024082417 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
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ATK CHEMICAL COMPANY LIMITED+undefined-21-51877795 · [email protected]
上海宏叶生物科技有限公司400-9205774 400-920-5774 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
合肥钼凯医药科技有限公司18130062233 · [email protected]
ChemeGen 中国18818260767 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
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