IC 87114

HCID 9908783CAS 371242-69-2

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Grundinformationen

Standard-SMILES: Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: GNWHRHGTIBRNSM-UHFFFAOYSA-N
Summenformel: C22H19N7O
Durchschnittliche Molmasse: 397,4 g/mol
Monoisotopische Masse: 397,16510823

Überblick

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.

Namen und Bezeichner

Bevorzugter Name: IC 87114
IUPAC: 2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
Englischer Name: 2-[(6-Amino-9H-purin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)-4(3H)-quinazolinone
Summenformel: C22H19N7O
Molmasse: 397.43

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 102 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 3
Schwere Atome: 30
Formalladung: 0
Komplexität: 684

Experimentelle und physikochemische Eigenschaften

LogP2.6

Physikochemische Eigenschaften

Siedepunkt: 673.7 · 673.7±65.0 °C(Predicted)
Dichte: 1.43 · 1.43
storage temp.: -20 °C · Store at -20°C
Löslichkeit: 2 O; · insoluble in H2O; insoluble in EtOH; ≥6.62 mg/mL in DMF
Aggregatzustand: White powder solid.
pka: 3.9 · 3.90±0.10(Predicted)
Farbe: 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 Datenbank: 371242 · 371242-69-2

Sicherheit und Regulatorisches

Sicherheitsdaten

wgk: WGK 2
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 2 Einträge

BeschreibungThe 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.

VerwendenIC 87114 is a selective PI3Kδ inhibitor.

Anbieter50 Anbieter

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]

Ergänzende Hinweise

DefinitionChEBI: 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.