2-{[6-(benzylamino)-9-methyl-9H-purin-2-yl]amino}ethan-1-ol

• ChemBase编号: 1877
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: n1(cnc2c1nc(nc2NCc1ccccc1)NCCO)C
• Canonical SMILES: OCCNc1nc(NCc2ccccc2)c2c(n1)n(C)cn2
• InChI: InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)
• InChIKey: GTVPOLSIJWJJNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(benzylamino)-9-methyl-9H-purin-2-yl]amino}ethan-1-ol
• IUPAC传统名: @olomoucine; olomoucine
• 别名: N2-[(2-Hydroxyethyl)-N6-benzyladenine; 6-(Benzylamino)-2-(2-hydroxyethylamino)-9-methylpurine; NSC 666096; Olomoucine; 6-Benzylamino-2-(2-hydroxyethylamino)-9-methylpurine; 2-(Hydroxyethylamino)-6-benzylamino-9-methylpurine; Olomoucine

登记号

• CAS号: 101622-51-9
• MDL号: MFCD00189360
• PubChem SID: 46508610; 24278053; 160965332
• PubChem CID: 4592

理论计算性质

JChem

• Acid pKa: 14.847291
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1801
• LogD (pH = 7.4): 1.1803001
• Log P: 1.1803026
• 摩尔折射率: 88.0341 cm^3
• 极化性: 31.970844 Å^3
• 极化表面积: 87.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.58
• LOG S: -2.77
• 溶解度: 5.09e-01 g/l

分子性质

安全信息

• 保存条件: -20°C
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... CDC2(983), CDK2(1017), CDK3(1018), CDK4(1019), CDK5(1020), CDK6(1021), CDK7(1022), CDK8(1024), CDK9(1025), CDKN1A(1026), CDKN1B(1027), CDKN1C(1028), CDKN2A(1029), CDKN2B(1030), CDKN2C(1031), CDKN2D(1032), CDKN3(1033)rat ... Prkca(24680)

产品相关信息

• 纯度: ≥98% (HPLC); 99%

详细说明

MP Biomedicals - 02159805

Purity: 99%
Selective inhibitor of cdc2, cdk and other cyclin-related kinases.

DrugBank - DB02116

Drug information: experimental

Sigma Aldrich - O0886

Biochem/physiol Actions
Olomoucine is a purine derivative which inhibits cyclin-dependent kinases and induces G arrest.

Toronto Research Chemicals - O567000

A purine derivative which inhibits cyclin-dependent kinases and induces G1 arrest.

参考文献

• Vesely, J., et a.: Eur. J. Biochem., 224, 771 (1994)
• Abraham, R.T., et al.: Biol. Cell, 83, 105 (1995)