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PROTAC PTPN2 degrader-2 TFA

CAT: 0931-T79161-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T79161-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2912307-39-0
Target
PROTACs, Phosphatase
Related Pathways
Metabolism, PROTAC
Bioactivity
PROTAC PTPN2 degrader-2 (example 187B) TFA is a potent Protein Tyrosine Phosphatase Non-receptor Type 2 (PTPN2) degrader with potential applications in cancer and metabolic disease research [1].
Smiles
C(C(O)=O)(F)(F)F.O=C1C2=C3C(N1[C@@H]4C(=O)NC(=O)CC4)=CC=C(C3=CC=C2)C5CCN(C(NC6=CC(CS(=O)(=O)N7C(C)(C)C[C@@H](NC8=CC(=CC=C8)C9=C(Cl)C(OCC(O)=O)=C(C(O)=O)S9)CC7)=CC=C6)=O)CC5
Molecular Formula
C51H50ClF3N6O13S2
Molecular Weight
1111.55
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PROTAC PTPN2 degrader-2 TFA
CAS Number2912307-39-0
PubChem CID168476136
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[[(4S)-1-[[3-[[4-[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]piperidine-1-carbonyl]amino]phenyl]methylsulfonyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
Molecular FormulaC51H50ClF3N6O13S2
Molecular Weight1111.6
Topological Polar Surface Area306
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count19
Rotatable Bond Count13
Heavy Atom Count76
Formal Charge0
Complexity2150
SMILES
CC1(C[C@H](CCN1S(=O)(=O)CC2=CC(=CC=C2)NC(=O)N3CCC(CC3)C4=C5C=CC=C6C5=C(C=C4)N(C6=O)[C@H]7CCC(=O)NC7=O)NC8=CC=CC(=C8)C9=C(C(=C(S9)C(=O)O)OCC(=O)O)Cl)C.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C49H49ClN6O11S2.C2HF3O2/c1-49(2)24-32(51-31-9-4-7-29(23-31)43-41(50)42(67-25-39(58)59)44(68-43)47(62)63)18-21-55(49)69(65,66)26-27-6-3-8-30(22-27)52-48(64)54-19-16-28(17-20-54)33-12-13-36-40-34(33)10-5-11-35(40)46(61)56(36)37-14-15-38(57)53-45(37)60;3-2(4,5)1(6)7/h3-13,22-23,28,32,37,51H,14-21,24-26H2,1-2H3,(H,52,64)(H,58,59)(H,62,63)(H,53,57,60);(H,6,7)/t32-,37-;/m0./s1
InChIKey
RXQQQCZMVRJVJE-PRLOVNCOSA-N
Chemical Structure
2D Structure
2D structure of PROTAC PTPN2 degrader-2 TFA
CAS: 2912307-39-0
CID: 168476136
Formula: C51H50ClF3N6O13S2
MW: 1111.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1111.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count19
Rotatable Bond Count13
Exact Mass1110.2517902
Monoisotopic Mass1110.2517902
Topological Polar Surface Area306 Ų
Heavy Atom Count76
Formal Charge0
Complexity2150
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-153938PROTAC PTPN2 degrader-2
MBS5820823PROTAC PTPN2 degrader-2 TFA
HY-153938APROTAC PTPN2 degrader-2 (TFA)
HY-148691-01PROTAC PTPN2 degrader-1
HY-178803PROTAC BCL6 Degrader-2
HY-169072PROTAC MLKL Degrader-2
HY-163938APROTAC erf3a Degrader-2
HY-158036PROTAC STING Degrader-2
HY-179233PROTAC STAT6 degrader-2
HY-128841-01PROTAC MDM2 Degrader-2

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