IC-87114

IC 87114

HCID 9908783

基本情報

CAS: 371242-69-2
標準SMILES: Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: GNWHRHGTIBRNSM-UHFFFAOYSA-N
分子式: C22H19N7O
平均分子量: 397.4 g/mol
単同位体質量: 397.16510823

概要

IC-87114 is a member of the class of quinazolines that is quinazolin-4(3H)-one carrying (6-amino-9H-purin-9-yl)methyl, 2-methylphenyl and methyl substituents at positions 2, 3 and 5 respectively. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a member of 6-aminopurines, a member of quinazolines and a biaryl.

名称と識別子

優先名称: IC 87114
IUPAC: 2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
現地名: IC-87114
英語名: 2-[(6-Amino-9H-purin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)-4(3H)-quinazolinone
分子式: C22H19N7O
分子量: 397.43

名称と別名

IC-87114371242-69-2IC87114IC 871142-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one9HC746B1KFCHEBI:90686DTXSID001906174(3H)-Quinazolinone, 2-((6-amino-9H-purin-9-yl)methyl)-5-methyl-3-(2-methylphenyl)-4(3H)-Quinazolinone, 2-[(6-amino-9H-purin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)-2-((6-aminopurin-9-yl)methyl)-5-methyl-3-(2-methylphenyl)quinazolin-4-oneRefChem:147586

名称をさらに表示

2-[(6-アミノ-9H-プリン-9-イル)メチル]-5-メチル-3-(2-メチルフェニル)-3,4-ジヒドロキナゾリン-4-オン2-(6-アミノ-9H-プリン-9-イルメチル)-3-(2-メチルフェニル)-5-メチルキナゾリン-4(3H)-オン2-[(6-アミノ-9H-プリン-9-イル)メチル]-5-メチル-3-(2-メチルフェニル)キナゾリン-4(3H)-オン3-(2-メチルフェニル)-5-メチル-2-(6-アミノ-9H-プリン-9-イルメチル)キナゾリン-4(3H)-オンCS-428IC-87114 100MGIC-87114, >=98%IC-87114 (PIK-293)IC-87114 (IC87114)IC-87114, 10 mM in DMSOPI 3-Kδ Inhibitor X, IC87114IC87114 (PI3-K delta inhibitor)

DTXCID401131082-((6-amino-9H-purin-9-yl)methyl)-5-methyl-3-o-tolylquinazolin-4(3H)-one2-[(6-AMINO-9H-PURIN-9-YL)METHYL]-5-METHYL-3-(2-METHYLPHENYL)-4(3H)-QUINAZOLINONEMFCD09970845CHEMBL12130822-[(6-Amino-9h-Purin-9-Yl)methyl]-5-Methyl-3-(2-Methylphenyl)quinazolin-4(3h)-OneD-0302-((6-amino-9H-purin-9-yl)methyl)-5-methyl-3-(o-tolyl)quinazolin-4(3H)-one

データベース識別子

CAS: 371242-69-2
PubChem CID: 9908783
DTXSID: DTXSID00190617
ChEMBL: CHEMBL1213082
ChEBI: CHEBI:90686
UNII: 9HC746B1KF
Nikkaji: J2.333.123C

物性

構造計算による物性

XLogP: 2.8
極性表面積: 102 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 3
重原子数: 30
形式電荷: 0
複雑度: 684

実験および物理化学的性質

LogP2.6

物理化学的性質

沸点: 673.7 · 673.7±65.0 °C(Predicted)
比重(密度): 1.43 · 1.43
貯蔵温度: -20 °C · Store at -20°C
溶解性: 2 O; · insoluble in H2O; insoluble in EtOH; ≥6.62 mg/mL in DMF
外見: 白色粉末固体。
酸解離定数(Pka): 3.9 · 3.90±0.10(Predicted)
色: White to gray
InChI: 1S/C22H19N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)
InChIKey: GNWHRHGTIBRNSM-UHFFFAOYSA-N
SMILES: [n]4(c5ncnc(c5nc4)N)Cc1[n]([c](c3c(n1)cccc3C)=O)c2c(cccc2)C
CAS データベース: 371242 · 371242-69-2

安全と法規制

安全データ

wgk: WGK 2
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

説明The phosphatidylinositol 3-kinase (PI3K) signaling pathway has central roles in cell growth, development, and survival. IC-87114 is a cell-permeable selective inhibitor of the PI3K catalytic subunit p110δ (IC50 = 0.5 μM). It less effectively inhibits p110γ and p110β (IC50 = 29 and 75 μM, respectively) and has no significant effect on p110α and several other kinases. This product is used to elucidate the role of p110δ in cells, including neutrophils, natural killer cells, and other types of leukocytes. It has also been used in mice.

使用IC 87114 is a selective PI3Kδ inhibitor.

サプライヤー100 社

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]

補足説明

定義ChEBI: A member of the class of quinazolines that is quinazolin-4(3H)-one carrying (6-amino-9H-purin-9-yl)methyl, 2-methylphenyl and methyl substituents at positions 2, 3 and 5 respectively.