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ES-072

CAT: 0931-T200087-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T200087-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2089721-94-6
Target
GSK-3, EGFR, PD-1/PD-L1
Related Pathways
Angiogenesis, Stem Cells, Apoptosis, PI3K/Akt/mTOR signaling, Tyrosine Kinase/Adaptors, Cell Cycle/Checkpoint, JAK/STAT signaling, Immunology/Inflammation
Bioactivity
ES-072, a selective inhibitor targeting the EGFR mutant (EGFR-T790M), is administered orally. By hindering EGFR-T790M activity, it activates GSK3α, which subsequently leads to the phosphorylation of PD-L1 at Ser279 and Ser283. This phosphorylation facilitates the recruitment of the E3 ubiquitin ligase ARIH1, resulting in the ubiquitination and proteasomal degradation of PD-L1. Such a process not only curtails the growth of cancer cells but also amplifies the anti-tumor immune response by diminishing PD-L1 levels. ES-072 has shown efficacy in impeding the proliferation of non-small cell lung cancer (NSCLC) cells.
Smiles
O=C(C=C)NC1=CC=CC(=C1)NC2=NC(=NC=C2C(F)(F)F)NC=3C=CC(=NC3OC)N4CCN(C)CC4
Molecular Formula
C25H27F3N8O2
Molecular Weight
528.53
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-[3-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CAS Number2089721-94-6
PubChem CID135267949
IUPAC NameN-[3-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
Molecular FormulaC25H27F3N8O2
Molecular Weight528.5
XLogP4.1
Topological Polar Surface Area108
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity782
SMILES
CN1CCN(CC1)C2=NC(=C(C=C2)NC3=NC=C(C(=N3)NC4=CC(=CC=C4)NC(=O)C=C)C(F)(F)F)OC
InChI
InChI=1S/C25H27F3N8O2/c1-4-21(37)30-16-6-5-7-17(14-16)31-22-18(25(26,27)28)15-29-24(34-22)32-19-8-9-20(33-23(19)38-3)36-12-10-35(2)11-13-36/h4-9,14-15H,1,10-13H2,2-3H3,(H,30,37)(H2,29,31,32,34)
InChIKey
UIZDHKKJNUARGV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[3-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CAS: 2089721-94-6
CID: 135267949
Formula: C25H27F3N8O2
MW: 528.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight528.5
XLogP34.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass528.22090662
Monoisotopic Mass528.22090662
Topological Polar Surface Area108 Ų
Heavy Atom Count38
Formal Charge0
Complexity782
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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