IC 87114

HCID 9908783

기본 정보

CAS: 371242-69-2
표준 SMILES: Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: GNWHRHGTIBRNSM-UHFFFAOYSA-N
분자식: C22H19N7O
평균 분자량: 397.4 g/mol
단동위원소 질량: 397.16510823

개요

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.

이름 및 식별자

우선 이름: IC 87114
IUPAC: 2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
영어명: 2-[(6-Amino-9H-purin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)-4(3H)-quinazolinone
분자식: C22H19N7O
분자량: 397.43

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 102 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 3
무거운 원자 수: 30
형식 전하: 0
복잡도: 684

실험 및 물리화학적 성질

LogP2.6

물리화학적 성질

끓는 점: 673.7 · 673.7±65.0 °C(Predicted)
밀도: 1.43 · 1.43
저장 조건: -20 °C · Store at -20°C
용해도: 2 O; · insoluble in H2O; insoluble in EtOH; ≥6.62 mg/mL in DMF
물리적 상태: 백색 분말 고체.
산도 계수 (pKa): 3.9 · 3.90±0.10(Predicted)
색상: 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

안전 및 규제

안전 데이터

wgk: WGK 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

개요The 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.

용도IC 87114 is a selective PI3Kδ inhibitor.

공급사100 곳

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]

추가 설명

정의ChEBI: 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.