基本情報
- CAS
729605-21-4- 標準SMILES
Cc1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)n(-c2ccccc2)n1- InChIKey
NPHPNBGYPKBDDB-UHFFFAOYSA-N- 分子式
- C21H21ClN4O
- 平均分子量
- 380.9 g/mol
- 単同位体質量
- 380.140389
概要
[4-(3-chlorophenyl)-1-piperazinyl]-(5-methyl-2-phenyl-3-pyrazolyl)methanone is a member of piperazines.
名称と識別子
- 優先名称
- Xrp44X
- IUPAC
- [4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone
- 英語名
- XRP44X
- 分子式
- C21H21ClN4O
- 分子量
- 380.87
名称と別名
XRP44X729605-21-4DTXSID20438402RefChem:388474DTXCID80389224684-708-0(4-(3-chlorophenyl)piperazin-1-yl)(3-methyl-1-phenyl-1H-pyrazol-5-yl)methanone1-(3-CHLOROPHENYL)-4-[(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)CARBONYL]PIPERAZINE[4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanoneXRP-44X1-(3-chlorophenyl)-4-(3-methyl-1-phenyl-1H-pyrazole-5-carbonyl)piperazine[4-(3-Chlorophenyl)piperazin-1-yl](3-methyl-1-phenyl-1H-pyrazol-5-yl)methanone
名称をさらに表示
XRP44X, 10 mM in DMSORas-Net (Elk-3) Pathway Inhibitor, XRP44XRas-Net (Elk-3) Pathway Inhibitor, XRP44X - CAS 729605-21-4 - CalbiochemPiperazine,1-(3-chlorophenyl)-4-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)carbonyl]-[4-(3-Chlorophenyl)piperazin-1-yl](5-methyl-2-phenyl-2H-pyrazol-3-yl)methanone[4-(3-Chlorophenyl)-1-piperazinyl](3-methyl-1-phenyl-1H-pyrazol-5-yl)-methanone
XRP44X; 4-(3-Chlorophenyl)-1-piperazinyl](3-methyl-1-phenyl-1H-pyrazol-5-yl)methanone; XRP 44X; [4-(3-Chlorophenyl)piperazin-1-yl](5-methyl-2-phenyl-2H-pyrazol-3-yl)methanone; [4-(3-Chlorophenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanoneMLS006010688orb1306544SCHEMBL6259088CHEMBL3184174SCHEMBL29495713CHEBI:93787NPHPNBGYPKBDDB-UHFFFAOYSA-N
データベース識別子
- CAS
729605-21-4- PubChem CID
- 10339779
- DTXSID
DTXSID20438402- ChEMBL
CHEMBL3184174- ChEBI
CHEBI:93787- EC Number
- 684-708-0
物性
構造計算による物性
- XLogP
- 4.3
- 極性表面積
- 41.4 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 3
- 重原子数
- 27
- 形式電荷
- 0
- 複雑度
- 504
物理化学的性質
- 融点
- 136 · 136-140 0C
- 沸点
- 591.1 · 591.1±50.0 °C(Predicted)
- 比重(密度)
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- 貯蔵温度
- room temp
- 溶解性
- 20 mg/mL以上 · DMSO：20mg/mL以上
- 酸解離定数(Pka)
- 1.79 · 1.79±0.20(Predicted)
- 外見
- 白い固体
- 色
- ホワイトからオフホワイト
- InChI
- 1S/C21H21ClN4O/c1-16-14-20(26(23-16)18-7-3-2-4-8-18)21(27)25-12-10-24(11-13-25)19-9-5-6-17(22)15-19/h2-9,14-15H,10-13H2,1H3
- InChIKey
- NPHPNBGYPKBDDB-UHFFFAOYSA-N
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
危険有害性情報
Hazard Classes and CategoriesAcute Tox. 3 (100%)
安全データ
- wgk
- 3
- risk_code
- 25
- hazard_code
- T
- safety_code
- 45
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
使用XRP44X, is a Ras-Net (Elk-3) pathway inhibitor; tubulin polymerization inhibitor Colchicine binding site.XRP44X is used as an anti-cancer drug targeting epidermal growth factor receptor.
一般的な説明A cell-permeable pyrazole compound that is shown to prevent in vitro tubulin polymerization (IC50 = 0.2 μM) by targeting Colchicine (Cat. No. 234115) binding site (Kd = 0.3 μM) in cell-free assays and induce blebs formation in HUVEC cultures by perturbing both tubulin microtubles and actin cytoskeleton structures. Unrelated to its effects on actin and tubulin filaments, XRP44X is also reported to block the activations of Ras and its downstream effector molecules, such as Raf, MEK, Erk, Rsk, and Net (Elk-3/SAP-2/Erp), upon FGF-2 (Cat. No. 341595) stimulation. Potently inhibits the growth of HUVEC, NIH3T3, as well as 9 other cancer cell lines in antiproliferation assays (IC50 ≤11.3 nM).
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