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Chemical structure of STAT6-IN-1

GC71018

STAT6-IN-1

Also known as [4-[(E)-4-[[(2S)-1-[(2S)-2-[(4-iodophenyl)-phenylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxobut-2-en-2-yl]phenyl] dihydrogen phosphate

STAT6-IN-1 (compound 19a) is a STAT6 inhibitor with a high affinity for the SH2 domain of STAT6 (IC50=0·028 µM)

ChemicalCAS1637532-68-3MW745.54FormulaC33H37IN3O7P
CAS number
1637532-68-3
Molecular weight
745.54
Formula
C33H37IN3O7P
Solubility
DMSO ： 100 mg/mL (134·13 mM; Need ultrasonic; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)
InChIKey
CGLGRSOJPUXNFA-YVXBOAIISA-N
Catalogue number
GC71018
Brand
GLPBIO
Computed properties PubChem CID 86292328 · XLogP 5.7 · TPSA 136 Ų · H-bond donors 3
XLogP
5.7
TPSA
136 Ų
H-bond donors
3
H-bond acceptors
7
Rotatable bonds
10
Heavy atoms
45

SMILES C/C(=C\C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N(C2=CC=CC=C2)C3=CC=C(C=C3)I)C(C)(C)C)/C4=CC=C(C=C4)OP(=O)(O)O

Computed descriptors from PubChem (CID 86292328), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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