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PROTAC SGK3 degrader-2

CAT: 0804-HY-176823Size: 1 EachDry Ice: NoHazardous: No
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Description
PROTAC SGK3 degrader-2 is the cis epimer of PROTAC SGK3 degrader-1 (SGK3-PROTAC1) , with a cis hydroxyl group in its VH032 moiety, which is incapable of binding to the VHL E3 ligase. PROTAC SGK3 degrader-2 exhibits inhibitory activity against SGK3, SGK1, and S6K1 with IC50 values of 0.6 μM, 1.4 μM, and 1.7 μM, respectively, but shows no SGK3 degradation efficiency. PROTAC SGK3 degrader-2 can be used as a control compound to study the specific effects of SGK3-PROTAC1-mediated SGK3 degradation. (Pink: SGK3 ligand (HY-167701), Blue: VHL Ligand (HY-120217A), Black: Linker (HY-130618), SGK3 ligand-linker conjugate (HY-176824) ).
CAS Number
2381196-78-5
UNSPSC
12352005
Target
PROTACs; SGK
Related Pathways
Metabolic Enzyme/Protease; PROTAC
Field of Research
Cancer
Smiles
O=C(N1[C@@H](C[C@@H](C1)O)C(NCC2=CC=C(C3=C(N=CS3)C)C=C2)=O)[C@H](C(C)(C)C)NC(COCCOCCOCCCCCCN(CCO4)C[C@@H]4COC5=C(C=NN6)C6=NC(C7=CC=C(C=C7)NS(=O)(C8=C(C=CC(C)=C8)F)=O)=N5)=O
Molecular Formula
C57H73FN10O11S2
Molecular Weight
1157.38
References & Citations
[1]Tovell H, et al. Design and Characterization of SGK3-PROTAC1, an Isoform Specific SGK3 Kinase PROTAC Degrader. ACS Chem Biol. 2019 Sep 20;14 (9) :2024-2034.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
SGK1; SGK3; von Hippel-Lindau (VHL)

Chemical Information

(2S,4S)-1-[(2S)-2-[[2-[2-[2-[6-[(2R)-2-[[6-[4-[(2-fluoro-5-methylphenyl)sulfonylamino]phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]morpholin-4-yl]hexoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CAS Number2381196-78-5
PubChem CID172472596
IUPAC Name(2S,4S)-1-[(2S)-2-[[2-[2-[2-[6-[(2R)-2-[[6-[4-[(2-fluoro-5-methylphenyl)sulfonylamino]phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]morpholin-4-yl]hexoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC57H73FN10O11S2
Molecular Weight1157.4
XLogP6
Topological Polar Surface Area298
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count19
Rotatable Bond Count29
Heavy Atom Count81
Formal Charge0
Complexity2050
SMILES
CC1=CC(=C(C=C1)F)S(=O)(=O)NC2=CC=C(C=C2)C3=NC4=C(C=NN4)C(=N3)OC[C@H]5CN(CCO5)CCCCCCOCCOCCOCC(=O)N[C@H](C(=O)N6C[C@H](C[C@H]6C(=O)NCC7=CC=C(C=C7)C8=C(N=CS8)C)O)C(C)(C)C
InChI
InChI=1S/C57H73FN10O11S2/c1-37-10-19-46(58)48(28-37)81(73,74)66-42-17-15-41(16-18-42)52-63-53-45(31-61-65-53)55(64-52)79-34-44-33-67(21-23-78-44)20-8-6-7-9-22-75-24-25-76-26-27-77-35-49(70)62-51(57(3,4)5)56(72)68-32-43(69)29-47(68)54(71)59-30-39-11-13-40(14-12-39)50-38(2)60-36-80-50/h10-19,28,31,36,43-44,47,51,66,69H,6-9,20-27,29-30,32-35H2,1-5H3,(H,59,71)(H,62,70)(H,61,63,64,65)/t43-,44+,47-,51+/m0/s1
InChIKey
RTFQFPZKDYMMMJ-RLHUTWFYSA-N
Chemical Structure
2D Structure
2D structure of (2S,4S)-1-[(2S)-2-[[2-[2-[2-[6-[(2R)-2-[[6-[4-[(2-fluoro-5-methylphenyl)sulfonylamino]phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxymethyl]morpholin-4-yl]hexoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CAS: 2381196-78-5
CID: 172472596
Formula: C57H73FN10O11S2
MW: 1157.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1157.4
XLogP36
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count19
Rotatable Bond Count29
Exact Mass1156.48857369
Monoisotopic Mass1156.48857369
Topological Polar Surface Area298 Ų
Heavy Atom Count81
Formal Charge0
Complexity2050
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
T212560-01PROTAC SGK3 degrader-2
T13847-01PROTAC SGK3 degrader-1
A23922-5PROTAC SGK3 degrader-1 (SGK3-PROTAC1) 5mg
A23922-50PROTAC SGK3 degrader-1 (SGK3-PROTAC1) 50mg
A23922-1PROTAC SGK3 degrader-1 (SGK3-PROTAC1) 1mg
A23922-10PROTAC SGK3 degrader-1 (SGK3-PROTAC1) 10mg
T211019-01PROTAC HDAC degrader-2
T210290-01PROTAC ALK degrader-2
T89589-01PROTAC PARP1 degrader-2
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