tris(N-cyclohexyl-11-{[(2-methoxyethyl)(methyl)amino]methyl}-N-methyl-5-thia-2,7-diazatricyclo[6.4.0.02,6]dodeca-1(12),3,6,8,10-pentaene-4-carboxamide) bis(but-2-enedioic acid) hydrate

• ChemBase编号: 154474
• 分子式: C74H100N12O15S3
• 平均质量: 1493.8522
• 单一同位素质量: 1492.65932356
• SMILES: CN(Cc1cc2n3c(sc(c3)C(=O)N(C3CCCCC3)C)nc2cc1)CCOC.CN(Cc1cc2n3c(sc(c3)C(=O)N(C3CCCCC3)C)nc2cc1)CCOC.CN(Cc1cc2n3c(sc(c3)C(=O)N(C3CCCCC3)C)nc2cc1)CCOC.C(=C\C(=O)O)/C(=O)O.C(=C\C(=O)O)/C(=O)O.O
• Canonical SMILES: OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O.COCCN(Cc1ccc2c(c1)n1cc(sc1n2)C(=O)N(C1CCCCC1)C)C.COCCN(Cc1ccc2c(c1)n1cc(sc1n2)C(=O)N(C1CCCCC1)C)C.COCCN(Cc1ccc2c(c1)n1cc(sc1n2)C(=O)N(C1CCCCC1)C)C.O
• InChI: InChI=1S/3C22H30N4O2S.2C4H4O4.H2O/c3*1-24(11-12-28-3)14-16-9-10-18-19(13-16)26-15-20(29-22(26)23-18)21(27)25(2)17-7-5-4-6-8-17;2*5-3(6)1-2-4(7)8;/h3*9-10,13,15,17H,4-8,11-12,14H2,1-3H3;2*1-2H,(H,5,6)(H,7,8);1H2
• InChIKey: MCGFIZFYSARKON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tris(N-cyclohexyl-11-{[(2-methoxyethyl)(methyl)amino]methyl}-N-methyl-5-thia-2,7-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,6,8,10-pentaene-4-carboxamide) bis(but-2-enedioic acid) hydrate
• IUPAC传统名: tris(N-cyclohexyl-11-{[(2-methoxyethyl)(methyl)amino]methyl}-N-methyl-5-thia-2,7-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,6,8,10-pentaene-4-carboxamide) bis(butenedioic acid) hydrate
• 别名: N-cyclohexyl-6-{[(2-methoxyethyl)(methyl)amino]methyl}-N-methylthiazolo[3,2-a]benzimidazole-2-carboxamide; YM 202074; YM202074; YM-202074 sesquifumarate salt hydrate

登记号

• CAS号: 299900-84-8(anhydrous)
• MDL号: MFCD16879020
• PubChem SID: 162248613
• PubChem CID: 71311875

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.006459068
• LogD (pH = 7.4): 1.8034005
• Log P: 2.9423
• 摩尔折射率: 128.7244 cm^3
• 极化性: 45.91182 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 25
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: >20 mg/mL; H2O: >5 mg/mL
• 外观: white to off-white powder

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25-36
• 安全公开号: 26-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H319
• GHS警示性声明: P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C22H30N4O2S · 1.5C4H4O4 · xH2O

详细说明

Sigma Aldrich - Y1271

Biochem/physiol Actions
YM-202074 is a potent and selective allosteric metabotropic glutamate receptor type 1 (mGluR1) antagonist. It bound an allosteric site of rat mGluR1 with a Ki value of 4.8 nM. It also inhibited the mGluR1-mediated inositol phosphates production in rat cerebellar granule cells with an IC50 value of 8.6 nM, while showing selectivity over mGluR(2-7).