6-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid

• ChemBase编号: 1708
• 分子式: C24H29NO2
• 平均质量: 363.49256
• 单一同位素质量: 363.21982917
• SMILES: Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(=O)O)C(C)(C)CCC2(C)C
• Canonical SMILES: Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(=O)O)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
• InChIKey: SLXTWXQUEZSSTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid
• IUPAC传统名: 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylic acid
• 别名: 6-[1-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)cyclopropyl]-3-Pyridinecarboxylic Acid; AGN 192620; ALRT 268; CD 3127; LG 268; LGD 100268; LGD 1268; LG 100268; 6-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-Tetrahydronaphthalen-2-Yl)Cyclopropyl]Pyridine-3-Carboxylic Acid

登记号

• CAS号: 153559-76-3
• PubChem SID: 160965165; 46505129
• PubChem CID: 3922

理论计算性质

JChem

• Acid pKa: 3.9288204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.396279
• LogD (pH = 7.4): 2.867808
• Log P: 5.816521
• 摩尔折射率: 118.8092 cm^3
• 极化性: 41.678032 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 6.15
• LOG S: -6.08
• 溶解度: 3.02e-04 g/l

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 275-277°C

安全信息

• 保存条件: -20°C Freezer

详细说明

DrugBank - DB01941

Drug information: experimental

Toronto Research Chemicals - L397650

LG 100268 is a potent RXR agonist for evaluation in the treatment of non-insulin-dependent (type II) diabetes mellitus (NIDDM).

参考文献

• Clyne, C., et al.: J. Biol. Chem., 277, 20591 (2002)
• Santen, R., et al.: J. Clin. Endocrinol. Metab., 87, 3007 (2002)
• Falender, A., et al.: Endocrinology, 144, 3598 (2002)
• Sablin, E., et al.: Mol. Cell., 11, 1575 (2003)