CAS 912444-00-9|(2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium|2-[(2R)-2-methylpyrrolidin-2-yl]-3H-1,3-benzodiazole-4-carboxamide|2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazol...

基本信息

化学结构

分子式

C₁₃H₁₆N₄O

分子量

244.29234

精确质量

244.13241115

电荷

InChI

InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1

InChIKey

JNAHVYVRKWKWKQ-CYBMUJFWSA-N

Canonic Smiles

NC(=O)c1cccc2c1[nH]c(n2)[C@@]1(C)CCCN1

Isomeric Smiles

c12c(cccc1nc([C@]1(CCCN1)C)[nH]2)C(=O)N

计算属性

JChem

Acid pKa

9.209064

质子受体

质子供体

LogD (pH = 5.5)

-2.3482244

LogD (pH = 7.4)

-1.1125933

Log P

0.18238126

摩尔折射率

68.6215

极化性

27.486767

极化表面积

83.8

可自由旋转的化学键

里宾斯基五规则

true

ALOGPS 2.1

Log P

1.1

LOG S

-2.95

溶解度

2.75e-01 g/l

数据来源

产品目录

学术数据

数据来源

名称和标识

别名

(2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium VeliparibABT-888A 861695ABT 8882-[(2R)-2-Methyl-2-pyrrolidinyl]-1H-benzimidazole-7-carboxamide

IUPAC传统名

2-[(2R)-2-methylpyrrolidin-2-yl]-3H-1,3-benzodiazole-4-carboxamide 2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazole-4-carboxamide

IUPAC标准名

2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazole-7-carboxamide 2-[(2R)-2-methylpyrrolidin-2-yl]-1H-1,3-benzodiazole-4-carboxamide

名称和标识

数据登录号

CAS号

912444-00-9

PubChem CID

11960529

PubChem SID

99443703160968315

数据登录号

化合物性质

产品相关信息

成盐信息

Free Base

质检报告

下载链接

理化性质

溶解度

DMSO

Methanol

熔点

194-196°C

外观

White Solid

安全信息

保存条件

-20°C

MSDS下载

下载链接

药理学性质

作用靶点

PARP

化合物性质

分子相关蛋白质

暂无数据

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分子图谱

暂无数据

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描述信息

Selleck Chemicals

S1004

Research Area

Description

Cancer

Protocol

Kinase Assay ^[1]

In vitro PARP assays

PARP assays are conducted in a buffer containing 50 mM Tris (pH 8.0), 1 mM DTT, 1.5 μM [³H]NAD⁺ (1.6 μCi/mmol), 200 nM biotinylated histone H1, 200 nM slDNA, and 1 nM PARP-1 or 4 nM PARP-2 enzyme. Reactions are terminated with 1.5 mM benzamide, transferred to streptavidin Flash plates, and counted using a TopCount microplate scintillation counter.

Cell Assay ^[]

Animal Study ^[1]

Animal Models

NCI-H460, H460, B16F10 and 9L xenografts in C57BL/6 mice

Formulation

Formulated in solution containing 0.9% NaCl adjusted to pH 4.0

Doses

~25 mg/kg

Administration

Orally administered

References

[1] Donawho CK, et al, Clin Cancer Res, 2007, 13 (9), 2728-2737.

[2] Penning TD, et al, J Med Chem, 2009, 52(2), 514-523.

[3] Albert JM, et al, Clin Cancer Res, 2007, 13(10), 3033-3042.

[4] Kinders RJ, et al, Clin Cancer Res, 2008, 14(21), 6877-6885.

[5] Kinders RJ, et al, Clin Cancer Res, 2008, 14(21), 6877-6885.

[6] Horton TM, et al. 2007 ASCO Annual Meeting, Abstract 9528.

[7] Liu X, et al. Mol Cancer Res, 2009, 7(10), 1686-1692.

[8] Palma JP, et al. Clin Cancer Res, 2009, 15(23), 7277-7290.

[9] Horton TM, et al. ASCO Annual Meeting, 2007, Abs 9528.

[10] Clark CC, et al. Mol Cancer Ther, 2012 Jul 9.

TRC

A112580

ABT-888 is a potent, orally bioavailable PARP-1/-2 inhibitor shown to potentiate DNA damaging agents. The ability to potentiate temozolomide (TMZ) and develop a biological marker for PARP inhibition was evaluated in vivo.

DrugBank

DB07232

Drug information: experimental

描述信息

参考文献

PubChem文献

数据源提供

• Kinders RJ, et al, Clin Cancer Res, 2008, 14(21), 6877-6885.

• Clark CC, et al. Mol Cancer Ther, 2012 Jul 9.

• Horton TM, et al. ASCO Annual Meeting, 2007, Abs 9528.

• Penning TD, et al, J Med Chem, 2009, 52(2), 514-523.

• Albert JM, et al, Clin Cancer Res, 2007, 13(10), 3033-3042.