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PROTAC PTPN2 degrader-2

CAT: 0804-HY-153938Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-153938Size:1 Each
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Description
PROTAC PTPN2 degrader-2 (example 187B) is a potent PTPN2 degrader with potential for studying cancer or metabolic diseases[1].
CAS Number
2912307-38-9
UNSPSC
12352005
Target
Phosphatase; PROTACs
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease; PROTAC
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/protac-ptpn2-degrader-2.html
Solubility
10 mM in DMSO
Smiles
O=C1C2=C3C(N1[C@@H]4C(NC(CC4)=O)=O)=CC=C(C5CCN(CC5)C(NC6=CC(CS(=O)(N7C(C)(C[C@H](CC7)NC8=CC(C9=C(C(OCC(O)=O)=C(S9)C(O)=O)Cl)=CC=C8)C)=O)=CC=C6)=O)C3=CC=C2
Molecular Formula
C49H49ClN6O11S2
Molecular Weight
997.53
References & Citations
[1]Protein tyrosine phosphatase targeting ligands.WO2023019166.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

PROTAC PTPN2 degrader-2
CAS Number2912307-38-9
PubChem CID167470920
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
Molecular FormulaC49H49ClN6O11S2
Molecular Weight997.5
XLogP6.3
Topological Polar Surface Area269
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Heavy Atom Count69
Formal Charge0
Complexity2070
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
InChI
InChI=1S/C49H49ClN6O11S2/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/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)/t32-,37-/m0/s1
InChIKey
GTNMUWOJHCUFGS-OCZFFWILSA-N
Chemical Structure
2D Structure
2D structure of PROTAC PTPN2 degrader-2
CAS: 2912307-38-9
CID: 167470920
Formula: C49H49ClN6O11S2
MW: 997.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight997.5
XLogP36.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Exact Mass996.2589264
Monoisotopic Mass996.2589264
Topological Polar Surface Area269 Ų
Heavy Atom Count69
Formal Charge0
Complexity2070
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes