CAS 1229705-06-9 Idasanutlin (HCID 53358942)

基本情報

CAS: 1229705-06-9
標準SMILES: COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: TVTXCJFHQKSQQM-LJQIRTBHSA-N
分子式: C31H29Cl2F2N3O4
平均分子量: 616.5 g/mol
単同位体質量: 615.15031821

概要

Idasanutlin is an orally available, small molecule, antagonist of MDM2 (mouse double minute 2; Mdm2 p53 binding protein homolog), with potential antineoplastic activity. Idasanutlin binds to MDM2 blocking the interaction between the MDM2 protein and the transcriptional activation domain of the tumor suppressor protein p53. By preventing the MDM2-p53 interaction, p53 is not enzymatically degraded and the transcriptional activity of p53 is restored. This may lead to p53-mediated induction of tumor cell apoptosis. MDM2, a zinc finger nuclear phosphoprotein and negative regulator of the p53 pathway, is often overexpressed in cancer cells and has been implicated in cancer cell proliferation and survival.

名称と識別子

優先名称: Idasanutlin
IUPAC: 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
現地名: イダサヌトリン
英語名: RG-7388
分子式: C31H29Cl2F2N3O4
分子量: 616.48

名称と別名

Idasanutlin1229705-06-9RG7388RG-7388RO5503781IdasanutlinaIdasanutlineRO-5503781QSQ883V35UBenzoic acid, 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-2-pyrrolidinyl]carbonyl]amino]-3-methoxy-Benzoic acid, 4-((((2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-2-pyrrolidinyl)carbonyl)amino)-3-methoxy-4-[(2R,3S,4R,5S)-3-(3-CHLORO-2-FLUOROPHENYL)-4-(4-CHLORO-2-FLUOROPHENYL)-4-CYANO-5-(2,2-DIMETHYLPROPYL)PYRROLIDINE-2-AMIDO]-3-METHOXYBENZOIC ACID

名称をさらに表示

イダサヌトリン3-メトキシ-4-[[(2S)-2β-(2,2-ジメチルプロピル)-3β-シアノ-3-(2-フルオロ-4-クロロフェニル)-4β-(2-フルオロ-3-クロロフェニル)ピロリジン-5α-イル]カルボニルアミノ]安息香酸4-[(2R,3S,4R,5S)-3-(3-クロロ-2-フルオロフェニル)-4-(4-クロロ-2-フルオロフェニル)-4-シアノ-5-(2,2-ジメチルプロピル)ピロリジン-2-アミド]-3-メトキシ安息香酸Pexidartinib HydrochlorideRG 7388Ro 5503781RG-7388 USP/EP/BPRG-7388, Idasanutlin

物性

構造計算による物性

XLogP: 4.3
極性表面積: 111 Å²
水素結合供与体数: 3
水素結合受容体数: 8
回転可能結合数: 8
重原子数: 42
形式電荷: 0
複雑度: 1,040

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

物理化学的性質

融点: 261 ° · >261° (dec.)
沸点: 737.3 · 737.3±60.0 °C(Predicted)
比重(密度): 1.4 · 1.40±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · -20°C Freezer
溶解性: DMSO（微量）、メタノール（微量）
酸解離定数(Pka): 4.11 · 4.11±0.10(Predicted)
外見: 個体
色: ホワイトからオフホワイト
InChIKey: TVTXCJFHQKSQQM-LJQIRTBHSA-N
SMILES: C(O)(=O)C1=CC=C(NC([C@H]2[C@H](C3=CC=CC(Cl)=C3F)[C@](C3=CC=C(Cl)C=C3F)(C#N)[C@H](CC(C)(C)C)N2)=O)C(OC)=C1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.