Gsk-J4
Grundinformationen
- CAS
1373423-53-0- Standard-SMILES
CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1- InChIKey
WBKCKEHGXNWYMO-UHFFFAOYSA-N- Summenformel
- C24H27N5O2
- Durchschnittliche Molmasse
- 417,5 g/mol
- Monoisotopische Masse
- 417,21647512
Überblick
GSK-J4 is a member of the class of aminopyrimidines that is pyrimidine substituted by pyridin-2-yl, 3-ethoxy-3-oxopropylamino, and 1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl groups at positions 2, 4, and 6, respectively. It is an inhibitor of the histone demethylase JMJD3/UTX. It has a role as a ferroptosis inducer, an EC 1.14.11.68 ([histone H3]-trimethyl-L-lysine(27) demethylase) inhibitor, an antineoplastic agent and a prodrug. It is an ethyl ester, a member of pyridines, a benzazepine, an aminopyrimidine, a secondary amino compound and a tertiary amino compound. It is functionally related to a GSK-J1.
Namen und Bezeichner
- Bevorzugter Name
- Gsk-J4
- IUPAC
- ethyl 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoate
- Englischer Name
- GSK J4 HCl
- Summenformel
- C24H27N5O2
- Molmasse
- 417.5
Namen und Synonyme
GSK-J4GSKJ4 compoundRefChem:1445331373423-53-0GSK J4GSK J4 HClGSKJ4Ethyl 3-((6-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoateethyl 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoateMFCD22683852GSK J4 hydrochlorideGTPL8979
Weitere Namen anzeigen
CS-1667CS-2143SK J4 HCl6-TriiodophenolGSK J4 free baseGSKJ4HCL(free base)GSK J4 HCl USP/EP/BP
CHEMBL3183531HB1407AC-32705ethyl 3-{[2-(pyridin-2-yl)-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)pyrimidin-4-yl]amino}propanoateN-[2-(2-Pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-beta-alanine ethyl esterBRD-K98203492-001-01-1Z1543021064ethyl 3-((2-(pyridin-2-yl)-6-(1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)pyrimidin-4-yl)amino)propanoate
Datenbank-Bezeichner
- CAS
1373423-53-0
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,3
- Polarare Oberfläche (TPSA)
- 80,2 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 7
- Frei drehbare Bindungen
- 8
- Schwere Atome
- 31
- Formalladung
- 0
- Komplexität
- 546
Physikochemische Eigenschaften
- Siedepunkt
- 581.2 · 581.2±50.0 °C(Predicted)
- Dichte
- 1.216 · 1.216±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- 20 mg/mL, · DMSO: soluble20mg/mL, clear
- pka
- 5.95 · 5.95±0.10(Predicted)
- Aggregatzustand
- Tan semi-solid
- Farbe
- white to beige
- Stabilität
- 1 year · Stable for 1 year from date of purchase as supplied. Solutions in DMSO or ethanol may be stored at -20° for up to 3 months.
- InChI
- 1S/C24H27N5O2/c1-2-31-23(30)10-14-26-21-17-22(28-24(27-21)20-9-5-6-13-25-20)29-15-11-18-7-3-4-8-19(18)12-16-29/h3-9,13,17H,2,10-12,14-16H2,1H3,(H,26,27,28)
- InChIKey
- WBKCKEHGXNWYMO-UHFFFAOYSA-N
- SMILES
- O=C(OCC)CCNC1=CC(N2CCC(C=CC=C3)=C3CC2)=NC(C4=CC=CC=N4)=N1
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Anwendungen
VerwendenGSK-J4 has been used to study the effect of KDM2B (Jumonji (JmjC) domain histone 3 lysine 36 (H3K36) di-demethylase) inhibition on the survival and DNA repair potential of glioblastoma cells. It has also been used in sulforhodamine B (SRB) cell growth assay and cell viability assay.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Anbieter100 Anbieter
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
Aladdin Scientific[email protected]
上海微佳禾生物科技有限公司17502176150; 17502176150 · [email protected]
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