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PT-65

CAT: 0931-T84913-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T84913-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2721998-87-2
Target
Others, GSK-3, PROTACs
Related Pathways
PI3K/Akt/mTOR signaling, Others, Stem Cells, PROTAC
Bioactivity
PT-65, a potent and selective GSK3 degrader, demonstrates the highest degradation capacity for GSK3α (DC50 = 28.3 nM) and GSK3β (DC50 = 34.2 nM) in SH-SY5Y cells, making it applicable for Alzheimer's disease research [1].
Smiles
O=C1C=2C(C(=O)N1C3C(=O)NC(=O)CC3)=CC=CC2NCCOCCOCCOCCOCCOCCN4C=C(CCCCN5CCN(S(=O)(=O)C6=CC=C(C=C6)C7=NC(C(NC=8C=CC=NC8)=O)=C(N)N=C7)CC5)N=N4
Molecular Formula
C51H63N13O12S
Molecular Weight
1082.19
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-amino-6-[4-[4-[4-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]piperazin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide
CAS Number2721998-87-2
PubChem CID166636245
IUPAC Name3-amino-6-[4-[4-[4-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]piperazin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide
Molecular FormulaC51H63N13O12S
Molecular Weight1082.2
XLogP0.8
Topological Polar Surface Area315
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count21
Rotatable Bond Count30
Heavy Atom Count77
Formal Charge0
Complexity2000
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)NCCOCCOCCOCCOCCOCCN4C=C(N=N4)CCCCN5CCN(CC5)S(=O)(=O)C6=CC=C(C=C6)C7=CN=C(C(=N7)C(=O)NC8=CN=CC=C8)N
InChI
InChI=1S/C51H63N13O12S/c52-47-46(49(67)56-37-6-4-15-53-33-37)57-42(34-55-47)36-9-11-39(12-10-36)77(70,71)63-20-18-61(19-21-63)17-2-1-5-38-35-62(60-59-38)22-24-73-26-28-75-30-32-76-31-29-74-27-25-72-23-16-54-41-8-3-7-40-45(41)51(69)64(50(40)68)43-13-14-44(65)58-48(43)66/h3-4,6-12,15,33-35,43,54H,1-2,5,13-14,16-32H2,(H2,52,55)(H,56,67)(H,58,65,66)
InChIKey
QJSFLEBIQZMJQF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-amino-6-[4-[4-[4-[1-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butyl]piperazin-1-yl]sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide
CAS: 2721998-87-2
CID: 166636245
Formula: C51H63N13O12S
MW: 1082.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1082.2
XLogP30.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count21
Rotatable Bond Count30
Exact Mass1081.44398567
Monoisotopic Mass1081.44398567
Topological Polar Surface Area315 Ų
Heavy Atom Count77
Formal Charge0
Complexity2000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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