CAS 212141-54-3 Vatalanib (HCID 151194)

基本情報

CAS: 212141-54-3
標準SMILES: Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIKey: YCOYDOIWSSHVCK-UHFFFAOYSA-N
分子式: C20H15ClN4
平均分子量: 346.8 g/mol
単同位体質量: 346.09852416

概要

Vatalanib is a member of the class of phthalazines that is phthalazine in which the hydrogens at positions 1 and 4have been replaced by a p-chlorophenylamino group and a pyridin-4-ylmethyl group, respectively. It is a multi-targeted tyrosine kinase inhibitor for all isoforms of VEGFR, PDGFR and c-Kit. It has a role as an antineoplastic agent, an angiogenesis inhibitor, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and a vascular endothelial growth factor receptor antagonist. It is a member of pyridines, a member of phthalazines, a secondary amino compound and a member of monochlorobenzenes.

名称と識別子

優先名称: Vatalanib
IUPAC: N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine
現地名: バタラニブ BASE
英語名: Vatalanib base
分子式: C20H15ClN4
分子量: 346.81

名称と別名

Vatalanib212141-54-3N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-aminePynasunateVatalinibPTK787CGP 79787CGP-79787DTXSID2046919ZK-232934NVP-PTK787ZK222584

名称をさらに表示

バタラニブ BASEバタラニブVataLPTK787 2HClVatalanib HClVatalanib 2HCLVATALANIB BASEPTK787 free basePTK/ZK free baseVatalanib (PTK787)anib (PTK787) 2HCL

5DX9U76296BAY-86-5127N-(4-Chlorophenyl)-4-(4-pyridinylmethyl)-1-phthalazinamineDTXCID0026919CHEBI:90620K-222584NSC719335vatalanibum

データベース識別子

CAS: 212141-54-3
PubChem CID: 151194
DTXSID: DTXSID2046919
ChEMBL: CHEMBL101253
ChEBI: CHEBI:90620
UNII

物性

構造計算による物性

XLogP: 4.5
極性表面積: 50.7 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 25
形式電荷: 0
複雑度: 407

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

Collision Cross Section187.6 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID5049073]

物理化学的性質

融点: 209 · 209-212°
沸点: 587.8 · 587.8±50.0 °C(Predicted)
比重(密度): 1.33 · 1.330±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
溶解性: 16.85 mg/mL · ≥16.85 mg/mL in DMSO; ≥3.0125 mg/mL in EtOH with gentle warming and ultrasonic; ≥32.53 mg/mL in H2O with gentle warming and ultrasonic
外見: solid
酸解離定数(Pka): 5.46 · 5.46±0.10(Predicted)
色: Light yellow to yellow

安全と法規制

安全データ

hs_code: 2933399990

化学と産業

薬理情報

Pharmacodynamics · 1 件

Vatalanib is a novel oral angiogenesis inhibitor being developed by Schering (in collaboration with Novartis AG). Vatalanib selectively inhibits the tyrosine kinase domains of vascular endothelial growth factor (VEGF) receptors, platelet-derived growth factor (PDGF) receptor, and c-KIT.

Mechanism of ActionVatalanib potently inhibits vascular endothelial growth factor (VEGF) receptor tyrosine kinases, important enzymes in the formation of new blood vessels that contribute to tumor growth and metastasis.

Biological Half-LifeApproximately 6 hours.

Metabolism/MetabolitesMainly through oxidative metabolism. Two pharmacologically inactive metabolites, CGP 84368/ZK 260120 and NVP AAW378/ZK 261557, having systemic exposure comparable to that of vatalanib, contributed mainly to the total systemic exposure.

MeSH Pharmacological ClassificationAgents that inhibit PROTEIN KINASES.

Absorption, Distribution and ExcretionRapid onset of absorption