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212141-51-0 分子结构
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N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine dihydrochloride

ChemBase编号:72509
分子式:C20H17Cl3N4
平均质量:419.73478
单一同位素质量:418.0518796
SMILES和InChIs

SMILES:
c1ccc2c(c1)c(nnc2Cc1ccncc1)Nc1ccc(cc1)Cl.Cl.Cl
Canonical SMILES:
Clc1ccc(cc1)Nc1nnc(c2c1cccc2)Cc1ccncc1.Cl.Cl
InChI:
InChI=1S/C20H15ClN4.2ClH/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14;;/h1-12H,13H2,(H,23,25);2*1H
InChIKey:
AZUQEHCMDUSRLH-UHFFFAOYSA-N

引用这个纪录

CBID:72509 http://www.chembase.cn/molecule-72509.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine dihydrochloride
IUPAC传统名
vatalanib dihydrochloride
别名
Vatalanib succinate
PTK/ZK
CGP-79787D
CGP-79787
Vatalanib
CAS号
212141-51-0
PubChem SID
162037434
PubChem CID
22386467

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格
Selleck Chemicals
S1101 external link 加入购物车 请登录
数据来源 数据ID
PubChem 22386467 external link

理论计算性质

理论计算性质

JChem
Acid pKa 15.168063  质子受体
质子供体 LogD (pH = 5.5) 4.056382 
LogD (pH = 7.4) 4.1503754  Log P 4.151746 
摩尔折射率 100.9756 cm3 极化性 39.110725 Å3
极化表面积 50.7 Å2 可自由旋转的化学键
里宾斯基五规则 true 

分子性质

分子性质

理化性质 安全信息 药理学性质 产品相关信息 生物活性(PubChem)
溶解度
DMSO expand 查看数据来源
保存条件
-20°C expand 查看数据来源
作用靶点
c-Kit expand 查看数据来源
FLK expand 查看数据来源
Flt expand 查看数据来源
VEGFR expand 查看数据来源
成盐信息
Dihydrochloride expand 查看数据来源

详细说明

详细说明

Selleck Chemicals Selleck Chemicals
Selleck Chemicals -  S1101 external link
Research Area
Description Cancer
Biological Activity
Description Vatalanib (PTK787) is a VEGFR inhibitor of KDR and Flt-1 with IC50 of 37 nM and 77 nM, respectively.
Targets KDR Flt-1
IC50 37 nM 77 nM [1]
In Vitro Vatalanib also inhibits Flk, c-Kit and PDGFRβ with IC50 of 270 nM, 730 nM and 580 nM, respectively. Furthermore, Vatalanib shows the anti-proliferation effect by inhibiting thymidine incorporation induced by VEGF in HUVECs with and IC50 of 7.1 nM, and dose-dependently suppresses VEGF-induced survival and migration of endothelial cells in the same dose range without cytotoxic or antiproliferative effect on cells that do not express VEGF receptors. [1] A recent study shows that Vatalanib significantly inhibits the growth of hepatocellular carcinoma cells and enhances the IFN/5-FU induced apoptosis by increasing proteins levels of Bax and reduced Bcl-xL and Bcl-2. [2]
In Vivo Vatalanib induces dose-dependent inhibition of the angiogenic response to VEGF and PDGF in both a growth factor implant model and a tumor cell-driven angiogenesis model after once-daily oral dosing (25-100 mg/kg). In the same dose range, Vatalanib also inhibits the growth and metastasesof several human carcinomas in nude mice without significant effect on circulating blood cells or bone marrow leukocytes. [1]
Clinical Trials Vatalanib is currently in Phase II clinical trials in patients with Metastatic Neuroendocrine Tumors.
Features
Protocol
Kinase Assay [1]
VEGF Receptor Tyrosine Kinase Assays The in vitro kinase assays are performed in 96-well plates as a filter binding assay, using the recombinant GST-fused kinase domains expressed in baculovirus and purified over glutathione-Sepharose. γ-[33P]ATP is used as the phosphate donor, and poly-(Glu:Tyr 4:1) peptide is used as the acceptor. Recombinant GST-fusion proteins are diluted in 20 mM Tris·HCl (pH 7.5) containing 1–3 mM MnCl2, 3–10 mM MgCl2, 0.25 mg/mL polyethylene glycol 20000, and 1 mM DTT, according to their specific activity. Each GST-fused kinase is incubated under optimized buffer conditions [20 mM Tris-HCl buffer (pH 7.5), 1–3 mM MnCl2, 3–10 mM MgCl2, 3–8 μg/mL poly-(Glu:Tyr 4:1), 0.25 mg/mL polyethylene glycol 20000, 8 μM ATP, 10 μM sodium vanadate, 1 mM DTT, and 0.2 μCi[γ-33P]ATP in a total volume of 30 μL in the presence or absence of a test substance for 10 minutes at ambient temperature. The reaction is stopped by adding 10 μL of 250 mM EDTA. Using a 96-well filter system, half the volume (20 μL) is transferred onto a Immobilon-polyvinylidene difluoride membrane. The membrane is then washed extensively in 0.5% H3PO4 and then soaked in ethanol. After drying, Microscint cocktail is added, and scintillation counting is performed. IC50s for PTK787/ZK 222584 or SU5416 in these as well as all assays described below are calculated by linear regression analysis of the percentage inhibition.
Cell Assay [1]
Cell Lines HUVECs
Concentrations 0-10 μM
Incubation Time 48 hours
Methods As a test of the ability of PTK787/ZK 222584 to inhibit a functional response to VEGF, an endothelial cell proliferation assay, based on BrdUrd incorporation is used. Subconfluent HUVECs are seeded into 96-well plates coated with 1.5% gelatin and then incubated at 37 °C and 5% CO2 in growth medium. After 24 hours, growth medium is replaced by basal medium containing 1.5% FCS and a constant concentration of VEGF (50 ng/mL), bFGF (0.5 ng/mL), or FCS (5%), in the presence or absence of PTK787/ZK 222584. As a control, wells without growth factor are also included. After 24 hours of incubation, BrdUrd labeling solution is added, and cells incubated an additional 24 hours before fixation, blocking, and addition of peroxidase-labeled anti-BrdUrd antibody. Bound antibody is then detected using 3,3′5,5′-tetramethylbenzidine substrate, which results in a colored reaction product that is quantified spectrophotometrically at 450 nm.
Animal Study [1]
Animal Models A431 epithelial carcinoma, Ls174T colon carcinoma, HT-29 colon carcinoma, PC-3 prostate carcinoma, DU145 prostate carcinoma, and CWR-22 prostate carcinoma cells are injected s.c. into the nude mice.
Formulation Vatalanib is dissolved in distilled water containing 5% DMSO and 1% Tween 80.
Doses 25-100 mg/kg
Administration Administered via p.o.
References
[1] Wood JM, et al. Cancer Res. 2000, 60(8), 2178-2189.
[2] Murakami M, et al. Ann Surg Oncol. 2011, 18(2), 589-596.

参考文献

参考文献

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