CAS 101622-51-9|2-{[6-(benzylamino)-9-methyl-9H-purin-2-yl]amino}ethan-1-ol|Olomoucine|@olomoucine|6-Benzylamino-2-(2-hydroxyethylamino)-9-methylpurine|Olomoucine|olomoucine|2-(Hydroxyethylamino)-6-...

基本信息

化学结构

分子式

C₁₅H₁₈N₆O

分子量

298.34302

精确质量

298.15420923

电荷

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

Canonic Smiles

OCCNc1nc(NCc2ccccc2)c2c(n1)n(C)cn2

Isomeric Smiles

n1(cnc2c1nc(nc2NCc1ccccc1)NCCO)C

计算属性

JChem

LogD (pH = 7.4)

1.14

LogD (pH = 5.5)

0.28

Log P

1.18

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

Acid pKa

6.38

极化表面积

87.89

极化性

32.94

摩尔折射率

88.03

LOG S

-3.23

数据来源

名称和标识

IUPAC标准名

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

别名

Olomoucine6-Benzylamino-2-(2-hydroxyethylamino)-9-methylpurineOlomoucine2-(Hydroxyethylamino)-6-benzylamino-9-methylpurineN2-[(2-Hydroxyethyl)-N6-benzyladenineNSC 6660966-(Benzylamino)-2-(2-hydroxyethylamino)-9-methylpurineolomoucineolomucine6-(benzylamino)-2-(2-hydroxyethylamino)-9-methylpurine2-(hydroxyethylamino)-6-benzylamino-9-methylpurine2-{[6-(benzylamino)-9-methyl-9H-purin-2-yl]amino}ethan-1-ol2-[[9-methyl-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-ethanol2-(2-hydroxyethylamino)-6-(benzylamino)-9-methylpurine

IUPAC传统名

@olomoucine olomoucine

名称和标识

数据登录号

PubChem CID

4592

PubChem SID

4650861016096533224278053387270440

CAS号

MDL号

CHEMBL

LINCS数据库

MetaCyc数据库

ACToR数据库

PubMed文献链接

75499051972306118385789121477122724172175231947925396254226461709447227345388

SureChEMBL数据库

SCHEMBL135056

BRENDA Ligand数据库

223164106811

MetaboLights数据库

MTBLS2291MTBLS721MTBLS2384MTBLS4012MTBLS2349MTBLS2145

HMDB数据库

HMDB0035233

PDB数据库

1w0x4erk

DrugBank ID

DB02116

BRENDA数据库

2.4.1.1186.3.2.41.5.99.122.7.11.22

BindingDB数据库

CHEBI ID

BKMS React数据库

PDBeChem数据库

CompTox数据库

FooDB数据库

数据登录号

化合物性质

安全信息

保存条件

-20°C

MSDS下载

下载链接

个人保护装置

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

德国WGK号

-20°C

产品相关信息

下载链接

99%

≥98% (HPLC)

药理学性质

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)

化合物性质

分子相关蛋白质

分子图谱

暂无数据

点击上传数据

描述信息

DrugBank

DB02116

Drug information: experimental

MP Biomedicals

02159805

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

Sigma Aldrich

O0886

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

TRC

O567000

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

ChEBI

CHEBI:44661

A 9H-purine that is substituted by a (2-hydroxyethyl)nitrilo, benzylnitrilo and a methyl group at positions 2,6 and 9, respectively. It is a cyclin-dependent kinase inhibitor.

描述信息

参考文献

PubChem文献

数据源提供

• Abraham, R.T., et al.: Biol. Cell, 83, 105 (1995)

• Vesely, J., et a.: Eur. J. Biochem., 224, 771 (1994)

参考文献

生物活性

PubChem BioAssay

生物活性

名称和标识

IUPAC标准名

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

别名

IUPAC传统名

@olomoucine olomoucine

数据登录号

PubChem CID

4592

PubChem SID

4650861016096533224278053387270440

CAS号

MDL号

CHEMBL

LINCS数据库

MetaCyc数据库

ACToR数据库

PubMed文献链接

75499051972306118385789121477122724172175231947925396254226461709447227345388

SureChEMBL数据库

SCHEMBL135056

BRENDA Ligand数据库

223164106811

MetaboLights数据库

MTBLS2291MTBLS721MTBLS2384MTBLS4012MTBLS2349MTBLS2145

HMDB数据库

HMDB0035233

PDB数据库

1w0x4erk

DrugBank ID

DB02116

BRENDA数据库

2.4.1.1186.3.2.41.5.99.122.7.11.22

BindingDB数据库

CHEBI ID

BKMS React数据库

PDBeChem数据库

CompTox数据库

FooDB数据库

描述信息

DB02116

Drug information: experimental

MP Biomedicals

02159805

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

Sigma Aldrich

O0886

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

TRC

O567000

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

ChEBI

CHEBI:44661

A 9H-purine that is substituted by a (2-hydroxyethyl)nitrilo, benzylnitrilo and a methyl group at positions 2,6 and 9, respectively. It is a cyclin-dependent kinase inhibitor.

参考文献

PubChem文献

数据源提供

• Abraham, R.T., et al.: Biol. Cell, 83, 105 (1995)

• Vesely, J., et a.: Eur. J. Biochem., 224, 771 (1994)

生物活性

PubChem BioAssay

化合物性质

安全信息

保存条件

-20°C

MSDS下载

下载链接

个人保护装置

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

德国WGK号

-20°C

产品相关信息

下载链接

99%

≥98% (HPLC)

药理学性质

化合物信息

ID:1877