Vs-5584
Grundinformationen
- CAS
1246560-33-7- Standard-SMILES
Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C- InChIKey
QYBGBLQCOOISAR-UHFFFAOYSA-N- Summenformel
- C17H22N8O
- Durchschnittliche Molmasse
- 354,4 g/mol
- Monoisotopische Masse
- 354,19165736
Überblick
VS-5584 has been used in trials studying the treatment of Lymphoma, Metastatic Cancer, and Non Hematologic Cancers.
Namen und Bezeichner
- Bevorzugter Name
- Vs-5584
- IUPAC
- 5-(8-methyl-2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)pyrimidin-2-amine
- Englischer Name
- VS-5584
- Summenformel
- C17H22N8O
- Molmasse
- 354.41
Namen und Synonyme
1246560-33-7VS-5584SB23435-(8-methyl-2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)pyrimidin-2-amineVS55842-Pyrimidinamine, 5-[8-methyl-9-(1-methylethyl)-2-(4-morpholinyl)-9H-purin-6-yl]-W71J4X250V2-Pyrimidinamine, 5-(8-methyl-9-(1-methylethyl)-2-(4-morpholinyl)-9H-purin-6-yl)-SB 2343VS 55845-(8-METHYL-9-(1-METHYLETHYL)-2-(4-MORPHOLINYL)-9H-PURIN-6YL)-2-PYRIMIDINAMINERefChem:194645
Weitere Namen anzeigen
CS-875VS-5584, >=98%VS-5584 VS5584VS-5584 USP/EP/BPVS-5584, 10 mM in DMSO
5-(9-Isopropyl-8-methyl-2-morpholino-9H-purin-6-yl)pyrimidin-2-amineVS-5584 (SB2343)SB-2343MFCD25372027CHEMBL33930665-[8-Methyl-2-(morpholin-4-yl)-9-(propan-2-yl)-9H-purin-6-yl]pyrimidin-2-amine5-[9-Isopropyl-8-methyl-2-(morpholin-4-yl)purin-6-yl]pyrimidin-2-amineUNII-W71J4X250V
Datenbank-Bezeichner
- CAS
1246560-33-7- PubChem CID
- 46912230
- DTXSID
DTXSID10677328- ChEMBL
CHEMBL3393066- UNII
- W71J4X250V
- Nikkaji
- J3.369.231E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,8
- Polarare Oberfläche (TPSA)
- 108 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 8
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 26
- Formalladung
- 0
- Komplexität
- 466
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
Physikochemische Eigenschaften
- Siedepunkt
- 687.2 · 687.2±65.0 °C(Predicted)
- Dichte
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- Löslichkeit
- 2 O; · insoluble in H2O; ≥17.7 mg/mL in DMSO; ≥4.71 mg/mL in EtOH with ultrasonic
- Aggregatzustand
- solid
- pka
- 4.53 · 4.53±0.10(Predicted)
- Farbe
- Light yellow to yellow
- InChI
- InChI=1S/C17H22N8O/c1-10(2)25-11(3)21-14-13(12-8-19-16(18)20-9-12)22-17(23-15(14)25)24-4-6-26-7-5-24/h8-10H,4-7H2,1-3H3,(H2,18,19,20)
- InChIKey
- QYBGBLQCOOISAR-UHFFFAOYSA-N
- SMILES
- C1(N)=NC=C(C2=C3C(=NC(N4CCOCC4)=N2)N(C(C)C)C(C)=N3)C=N1
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
Sicherheitsdaten
- wgk
- WGK 3
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Anwendungen
BeschreibungPhosphatidylinositol 3-kinase (PI3K) signaling through Akt/PKB and the mammalian target of rapamycin (mTOR) controls gene expression related to cell proliferation, differentiation, and apoptosis. Increased activity of this pathway is important in many types of cancer. VS-5584 is a purine analog that inhibits mTOR (IC50 = 37 nM) and PI3K (IC50s = 16, 68, 25, and 42 nM for the α, β, γ, and δ isoforms, respectively) without relevant activity against more than 400 additional lipid and protein kinases. By inhibiting the phosphorylation of substrates downstream of PI3K and mTOR, VS-5584 demonstrates broad anti-proliferative sensitivity leading to tumor growth inhibition in human tumor models.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Zugehörige Reaktionen
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