7-[[2-メトキシ-4-[[4-(4-メチル-1-ピペラジニル)ピペリジノ]カルボニル]フェニル]アミノ]-5,10-ジメチル-5,6,8,10-テトラアザ-5H-ジベンゾ[a,d]シクロヘプテン-11(10H)-オン
Lrrk2-IN-1
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基本情報
- CAS
1234480-84-2- 標準SMILES
COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C- InChIKey
IWMCPJZTADUIFX-UHFFFAOYSA-N- 分子式
- C31H38N8O3
- 平均分子量
- 570.7 g/mol
- 単同位体質量
- 570.3066871
概要
LRRK2-IN-1 is a member of the class of pyrimidobenzodiazepines that is 5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one carrying at C-2 on the pyrimidine ring a 4-[(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-methoxyanilino substituent. It is an inhibitor of the Parkinson's disease kinase LRRK2. It has a role as an antineoplastic agent and an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an aromatic amine, an aromatic ether, a N-alkylpiperazine, a N-acylpiperidine, a secondary amino compound, a tertiary amino compound and a pyrimidobenzodiazepine.
名称と識別子
- 優先名称
- Lrrk2-IN-1
- IUPAC
- 2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
- 現地名
- 7-[[2-メトキシ-4-[[4-(4-メチル-1-ピペラジニル)ピペリジノ]カルボニル]フェニル]アミノ]-5,10-ジメチル-5,6,8,10-テトラアザ-5H-ジベンゾ[a,d]シクロヘプテン-11(10H)-オン
- 英語名
- LRRK2-IN-1
- 分子式
- C31H38N8O3
- 分子量
- 570.69
名称と別名
LRRK2-IN-1LRRK2-IN1LRRK2IN12-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-oneCHEBI:784132-(2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)anilino)-5,11-dimethylpyrimido(4,5-b)(1,4)benzodiazepin-6-oneRefChem:1541631234480-84-2LRRK-2IN12-((2-Methoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)phenyl)amino)-5,11-dimethyl-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one2-((2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)phenyl)amino)-5,11-dimethyl-5,11-dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one5,11-Dihydro-2-[[2-methoxy-4-[[4-(4-methyl-1-piperazinyl)-1-piperidinyl]carbonyl]phenyl]amino]-5,11-dimethyl-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
名称をさらに表示
5-({2-メトキシ-4-[4-(4-メチルピペラジン-1-イル)ピペリジン-1-カルボニル]フェニル}アミノ)-2,9-ジメチル-2,4,6,9-テトラアザトリシクロ[9.4.0.03,8]ペンタデカ-1(15),3,5,7,11,13-ヘキサエン-10-オン7-[[2-メトキシ-4-[[4-(4-メチル-1-ピペラジニル)ピペリジノ]カルボニル]フェニル]アミノ]-5,10-ジメチル-5,6,8,10-テトラアザ-5H-ジベンゾ[a,d]シクロヘプテン-11(10H)-オンLRRK2 inhibitorCS-642NSC7001NSC 7001NSC-7001LRRK2-IN-1 USP/EP/BPLRRK2-IN-1, 10 mM in DMSOLRRK2 INHIBITOR
CHEMBL20125822-((2-Methoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)phenyl)-amino)-5,11-dimethyl-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-oneBDBM50379529C31H38N8O34K4MFCD22683805LRRK2-TN-1
データベース識別子
- CAS
1234480-84-2- PubChem CID
- 46843906
- DTXSID
DTXSID70676751- ChEMBL
CHEMBL2012582- ChEBI
CHEBI:78413- Nikkaji
- J3.028.079B
物性
構造計算による物性補完中
- XLogP
- 3
- 極性表面積
- 97.4 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 9
- 回転可能結合数
- 5
- 重原子数
- 42
- 形式電荷
- 0
- 複雑度
- 939
物理化学的性質
- 沸点
- 787.8 · 787.8±70.0 °C(Predicted)
- 比重(密度)
- 1.278 · 1.278
- 貯蔵温度
- -20 °C · Store at -20°C
- 溶解性
- 28.55 mg/mL · ≥28.55 mg/mL in DMSO; insoluble in H2O; ≥57.2 mg/mL in EtOH
- 外見
- solid
- 酸解離定数(Pka)
- 8.14 · 8.14±0.42(Predicted)
- 色
- Light yellow to yellow
- InChIKey
- IWMCPJZTADUIFX-UHFFFAOYSA-N
- SMILES
- CN1CCN(CC1)C2CCN(CC2)C(=O)C3=CC(=C(C=C3)NC4=NC=C5C(=N4)N(C6=CC=CC=C6C(=O)N5C)C)OC
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。
安全データ
- wgk
- WGK 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
説明Leucine-rich repeat kinase 2 (LRRK2) is an enzyme that interacts with parkin, a ligase that is part of the ubiquitin-proteasome system that mediates the targeting of proteins for degradation. Loss of function of the parkin protein leads to dopaminergic cell death. The development of Parkinson''s disease has been strongly associated with mutations in the LRRK2 gene that lead to increased kinase activity. LRRK2-IN-1 is a potent inhibitor of LRRK2 that inhibits both wild-type and G2019S mutant LRRK2 (IC50s = 13 and 6 nM, respectively). It is selective for LRRK2 over a large panel of other kinases. LRRK2-IN-1 treatment causes dephosphorylation of LRRK2, leading to its dissociation from 14-3-3 proteins, ubiquitination, and degradation. Inhibitors of LRRK2, including LRRK2-IN-1, stimulate macroautophagy in H4 neuroglioma cells.
使用LRRK2-IN-1 is a benzodiazepine based derivative and is known as a selective inhibitor of the Parkinson''s disease kinase LRRK2.
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