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STAT6-IN-1

CAT: 0013-GTR19212367-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19212367-01Size:25 mg
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Description
STAT6-IN-1 is a potent and selective small molecule inhibitor targeting the STAT6 SH2 domain with an IC50 of 28 nM. It is a valuable research tool for investigating STAT6-driven pathologies, including allergic asthma and atopic dermatitis, in both cellular assays and animal disease models.
CAS Number
1637532-68-3
Field of Research
Cancer Biology, Signal Transduction, Stem Cell & Developmental Biology
Smiles
N (C (=O) [C@H]1N (C ([C@@H] (NC (/C=C (\C) /C2=CC=C (OP (=O) (O) O) C=C2) =O) [C@@] (C) (C) C) =O) CCC1) (C3=CC=C (I) C=C3) C4=CC=CC=C4
Molecular Formula
C33H37IN3O7P
Molecular Weight
745.54
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Stat6-IN-1
CAS Number1637532-68-3
PubChem CID86292328
IUPAC Name[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
Molecular FormulaC33H37IN3O7P
Molecular Weight745.5
XLogP5.7
Topological Polar Surface Area136
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Heavy Atom Count45
Formal Charge0
Complexity1120
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
InChI
InChI=1S/C33H37IN3O7P/c1-22(23-12-18-27(19-13-23)44-45(41,42)43)21-29(38)35-30(33(2,3)4)32(40)36-20-8-11-28(36)31(39)37(25-9-6-5-7-10-25)26-16-14-24(34)15-17-26/h5-7,9-10,12-19,21,28,30H,8,11,20H2,1-4H3,(H,35,38)(H2,41,42,43)/b22-21+/t28-,30+/m0/s1
InChIKey
CGLGRSOJPUXNFA-YVXBOAIISA-N
Chemical Structure
2D Structure
2D structure of Stat6-IN-1
CAS: 1637532-68-3
CID: 86292328
Formula: C33H37IN3O7P
MW: 745.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight745.5
XLogP35.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Exact Mass745.14139
Monoisotopic Mass745.14139
Topological Polar Surface Area136 Ų
Heavy Atom Count45
Formal Charge0
Complexity1120
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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