Related CAS #
1463510-35-1 (HCl); 1197160-28-3
Synonym
PKI179; PKI-179; PK I179.
IUPAC/Chemical Name
1-(4-(4-((1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholino-1,3,5-triazin-2-yl)phenyl)-3-(pyridin-4-yl)urea
InChi Key
WXUUCRLKXQMWRY-NHCUHLMSSA-N
InChi Code
InChI=1S/C25H28N8O3/c34-25(28-19-7-9-26-10-8-19)27-18-3-1-17(2-4-18)22-29-23(32-11-13-35-14-12-32)31-24(30-22)33-20-5-6-21(33)16-36-15-20/h1-4,7-10,20-21H,5-6,11-16H2,(H2,26,27,28,34)/t20-,21-/m1/s1
SMILES Code
O=C(NC1=CC=NC=C1)NC2=CC=C(C3=NC(N4[C@@]5([H])COC[C@@]4([H])CC5)=NC(N6CCOCC6)=N3)C=C2
Purity
>98% (or refer to the Certificate of Analysis)
Shipping Condition
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition
Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility
Soluble in DMSO, not soluble in water.
Shelf Life
>5 years if stored properly
Drug Formulation
This drug may be formulated in DMSO
Stock Solution Storage
0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code
2934.99.9001
Preparing Stock Solutions
The following data is based on the
product
molecular weight
488.54
Batch specific molecular weights may vary
from batch to batch
due to the degree of hydration, which will
affect the solvent
volumes required to prepare stock solutions.
| Concentration / Solvent Volume / Mass |
1 mg |
5 mg |
10 mg |
| 1 mM |
1.15 mL |
5.76 mL |
11.51 mL |
| 5 mM |
0.23 mL |
1.15 mL |
2.3 mL |
| 10 mM |
0.12 mL |
0.58 mL |
1.15 mL |
| 50 mM |
0.02 mL |
0.12 mL |
0.23 mL |
1: Venkatesan AM, Chen Z, dos Santos O, Dehnhardt C, Santos ED, Ayral-Kaloustian S, Mallon R, Hollander I, Feldberg L, Lucas J, Yu K, Chaudhary I, Mansour TS. PKI-179: an orally efficacious dual phosphatidylinositol-3-kinase (PI3K)/mammalian target of rapamycin (mTOR) inhibitor. Bioorg Med Chem Lett. 2010 Oct 1;20(19):5869-73. doi: 10.1016/j.bmcl.2010.07.104. Epub 2010 Jul 30. PubMed PMID: 20797855.
2: Chen Z, Venkatesan AM, Dos Santos O, Delos Santos E, Dehnhardt CM, Ayral-Kaloustian S, Ashcroft J, McDonald LA, Mansour TS. Stereoselective synthesis of an active metabolite of the potent PI3 kinase inhibitor PKI-179. J Org Chem. 2010 Mar 5;75(5):1643-51. doi: 10.1021/jo9026269. PubMed PMID: 20112997.
3: Mohd Rehan. A structural insight into the inhibitory mechanism of an orally active PI3K/mTOR dual inhibitor, PKI-179 using computational approaches. J Mol Graph Model. 2015 Nov;62:226-234. doi: 10.1016/j.jmgm.2015.10.005. Epub 2015 Oct 22. PMID: 26500112.
4: Abd Emoniem N, Mukhtar RM, Ghaboosh H, Elshamly EM, Mohamed MA, Elsaman T, Alzain AA. Turning down PI3K/AKT/mTOR signalling pathway by natural products: an in silico multi-target approach. SAR QSAR Environ Res. 2023 Feb;34(2):163-182. doi: 10.1080/1062936X.2023.2181392. PMID: 36853097.
