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PQR530

CAT: 0804-HY-107365-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-107365-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PQR530 is a potent, ATP-competitive, orally bioavailable and brain-penetrant dual pan-PI3K/mTORC1/2 inhibitor, with a subnanomolar Kd toward PI3Kα and mTOR (0.84 and 0.33 nM, respectively) . Antitumor activity[1][2].
CAS Number
1927857-61-1
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
MTOR; PI3K
Type
Reference compound
Related Pathways
PI3K/Akt/mTOR
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/PQR-530.html
Purity
99.85
Solubility
DMSO : 33.33 mg/mL (ultrasonic)
Smiles
FC(C1=CC(N)=NC=C1C2=NC(N3CCOCC3)=NC(N4[C@H](COCC4)C)=N2)F
Molecular Formula
C18H23F2N7O2
Molecular Weight
407.42
Precautions
H302, H315, H319, H335
References & Citations
[1]Denise Rageot, et al. Abstract 140: Discovery and biological evaluation of PQR530, a highly potent dual pan-PI3K/mTORC1/2 inhibitor. Cancer Res 2017;77 (13 Suppl) .|[2]Rageot D, et al. (S) -4- (Difluoromethyl) -5- (4- (3-methylmorpholino) -6-morpholino-1,3,5-triazin-2-yl) pyridin-2-amine (PQR530), a Potent, Orally Bioavailable, and Brain-Penetrable Dual Inhibitor of Class I PI3K and mTOR Kinase. J Med Chem. 2019;62 (13) :6241-6261.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
MTOR; PI3KC2β; PI3Kα; PI3Kβ; PI3Kγ; PI3Kδ

Chemical Information

(S)-4-(Difluoromethyl)-5-(4-(3-methylmorpholino)-6-morpholino-1,3,5-triazin-2-yl)pyridin-2-amine
CAS Number1927857-61-1
PubChem CID121334433
IUPAC Name4-(difluoromethyl)-5-[4-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyridin-2-amine
Molecular FormulaC18H23F2N7O2
Molecular Weight407.4
XLogP1.4
Topological Polar Surface Area103
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity528
SMILES
C[C@H]1COCCN1C2=NC(=NC(=N2)N3CCOCC3)C4=CN=C(C=C4C(F)F)N
InChI
InChI=1S/C18H23F2N7O2/c1-11-10-29-7-4-27(11)18-24-16(13-9-22-14(21)8-12(13)15(19)20)23-17(25-18)26-2-5-28-6-3-26/h8-9,11,15H,2-7,10H2,1H3,(H2,21,22)/t11-/m0/s1
InChIKey
SYKBZXMKAPICSO-NSHDSACASA-N
Chemical Structure
2D Structure
2D structure of (S)-4-(Difluoromethyl)-5-(4-(3-methylmorpholino)-6-morpholino-1,3,5-triazin-2-yl)pyridin-2-amine
CAS: 1927857-61-1
CID: 121334433
Formula: C18H23F2N7O2
MW: 407.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight407.4
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass407.18812933
Monoisotopic Mass407.18812933
Topological Polar Surface Area103 Ų
Heavy Atom Count29
Formal Charge0
Complexity528
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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