Name: PKI-179 hydrochloride
Rating: 5 (10 reviews)

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HIT ID:HIT212742522
Cas No:1463510-35-1
常用名:PKI-179 hydrochloride
IUPAC:1-{4-[4-(morpholin-4-yl)-6-{3-oxa-8-azabicyclo[3.2.1]octan-8-yl}-1,3,5-triazin-2-yl]phenyl}-3-(pyridin-4-yl)urea hydrochloride
IUPAC:1-{4-[4-(morpholin-4-yl)-6-{3-oxa-8-azabicyclo[3.2.1]octan-8-yl}-1,3,5-triazin-2-yl]phenyl}-3-(pyridin-4-yl)urea hydrochloride
InChI key:JNMURGIZAFELTR-UHFFFAOYSA-N

分子式:C25H29ClN8O3
分子量:525.01
氢键供体数 (HBD):2
氢键受体数 (HBA):9
LogP:3.8302689
SMILES:Cl.O=C(Nc1ccncc1)Nc1ccc(cc1)-c1nc(nc(n1)N1CCOCC1)N1C2CCC1COC2 |TLB:19:29:34.35.36:31.32|
SMILES:Cl.O=C(Nc1ccncc1)Nc1ccc(cc1)-c1nc(nc(n1)N1CCOCC1)N1C2CCC1COC2 |TLB:19:29:34.35.36:31.32|

PKI-179 is an orally bioavailable dual inhibitor of PI3K and mammalian target of rapamycin (mTOR). In an in vitro enzymatic assay, it potently inhibits PI3K (IC50s = 8, 24, 17, and 74 nM for isoforms α, β, δ, and γ, respectively), two common PI3Kα mutants, E545K and H1047R (IC50s = 14 and 11 nM, respectively), and mTOR (IC50 = 0.42 nM). PKI-179 is selective for PI3K and mTOR over a panel of 361 other kinases at IC50 values up to 50 μM, hERG (IC50 > 30 μM), and cytochrome P450 (CYP) isoforms (IC50s > 30 μM), but does have activity for CYP2C8 (IC50 = 3 μM). It inhibits proliferation through the Akt/mTOR signaling pathway in MDA-361 breast and PC3MM2 prostate cancer cell lines in vitro (IC50s = 22 and 29 nM, respectively) and inhibits tumor growth in an MDA-361 mouse xenograft model when used at a dose of 50 mg/kg.

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