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Deoxy-thalidomide-Pip-C-PIP-boc

CAT: 0013-GTR19235508-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19235508-01Size:50 mg
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Description
Deoxy-thalidomide-Pip-C-PIP-boc is a CRBN E3 ligase ligand-linker conjugate based on thalidomide. It serves as a key intermediate for constructing PROTAC molecules, which are used in vitro and in vivo to study targeted protein degradation for drug discovery.
CAS Number
2963655-14-1
Field of Research
Cell Biology, Musculoskeletal & Connective Tissue Research; Pharmacology & Drug Discovery, Pharmacology & Drug Discovery
Smiles
O=C1C=2C (CN1C3C (=O) NC (=O) CC3) =CC (=CC2) N4CCC (CN5CCN (C (OC (C) (C) C) =O) CC5) CC4
Molecular Formula
C28H39N5O5
Molecular Weight
525.64
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

E3 Ligase Ligand-linker Conjugate 76
CAS Number2963655-14-1
PubChem CID170836255
IUPAC Nametert-butyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate
Molecular FormulaC28H39N5O5
Molecular Weight525.6
XLogP1.7
Topological Polar Surface Area103
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count38
Formal Charge0
Complexity919
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)CC2CCN(CC2)C3=CC4=C(C=C3)C(=O)N(C4)C5CCC(=O)NC5=O
InChI
InChI=1S/C28H39N5O5/c1-28(2,3)38-27(37)32-14-12-30(13-15-32)17-19-8-10-31(11-9-19)21-4-5-22-20(16-21)18-33(26(22)36)23-6-7-24(34)29-25(23)35/h4-5,16,19,23H,6-15,17-18H2,1-3H3,(H,29,34,35)
InChIKey
MHQZCACSBQNHQP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of E3 Ligase Ligand-linker Conjugate 76
CAS: 2963655-14-1
CID: 170836255
Formula: C28H39N5O5
MW: 525.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight525.6
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass525.29511936
Monoisotopic Mass525.29511936
Topological Polar Surface Area103 Ų
Heavy Atom Count38
Formal Charge0
Complexity919
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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