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PROTAC α-synuclein degrader 3

CAT: 0804-HY-136001-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-136001-01Size:1 mg
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Description
PROTAC α-synuclein degrader 3 (Compound 5) is a selective α-synuclein PROTAC degrader. PROTAC α-synuclein degrader 3 can promote the ubiquitination and degradation of α-synuclein. PROTAC α-synuclein degrader 3 can be used for Parkinson's disease research (Pink: target protein ligand ; Black: linker; HY-133302; Blue: E3 ligase VHL ligand (HY-112078) ).
CAS Number
2412273-77-7
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
PROTACs; α-synuclein
Type
Reference compound
Related Pathways
Neuronal Signaling; PROTAC
Applications
Neuroscience-Neurodegeneration
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/protac-α-synuclein-degrader-3.html
Purity
99.61
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
CNC(C=C1)=CC=C1C2=NC3=C(S2)C=C(OCCOCCOCCOCCOCCOCCOCC(N[C@@H](C(C)(C)C)C(N4[C@H](C(N[C@H](C5=CC=C(C6=C(C)N=CS6)C=C5)C)=O)C[C@@H](O)C4)=O)=O)C=C3
Molecular Formula
C51H68N6O11S2
Molecular Weight
1005.25
Precautions
H302, H315, H319, H335
References & Citations
[1]Andrew PC, et, al. Proteolysis targeting chimeric (protac) compound with e3 ubiquitin ligase binding activity and targeting alpha-synuclein protein for treating neurodegenerative diseases. WO2020041331A1.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
α-synuclein

Chemical Information

PROTAC alpha-synuclein degrader 3
CAS Number2412273-77-7
PubChem CID146458535
IUPAC Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[2-[2-[2-[2-[2-[2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
Molecular FormulaC51H68N6O11S2
Molecular Weight1005.3
XLogP5.6
Topological Polar Surface Area258
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count16
Rotatable Bond Count30
Heavy Atom Count70
Formal Charge0
Complexity1540
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCOCCOCCOCCOC4=CC5=C(C=C4)N=C(S5)C6=CC=C(C=C6)NC)O
InChI
InChI=1S/C51H68N6O11S2/c1-34(36-7-9-37(10-8-36)46-35(2)53-33-69-46)54-48(60)43-29-40(58)31-57(43)50(61)47(51(3,4)5)56-45(59)32-67-26-25-65-22-21-63-18-17-62-19-20-64-23-24-66-27-28-68-41-15-16-42-44(30-41)70-49(55-42)38-11-13-39(52-6)14-12-38/h7-16,30,33-34,40,43,47,52,58H,17-29,31-32H2,1-6H3,(H,54,60)(H,56,59)/t34-,40+,43-,47+/m0/s1
InChIKey
QABBEPRQMRXJDK-JNKORLQQSA-N
Chemical Structure
2D Structure
2D structure of PROTAC alpha-synuclein degrader 3
CAS: 2412273-77-7
CID: 146458535
Formula: C51H68N6O11S2
MW: 1005.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1005.3
XLogP35.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count16
Rotatable Bond Count30
Exact Mass1004.43874935
Monoisotopic Mass1004.43874935
Topological Polar Surface Area258 Ų
Heavy Atom Count70
Formal Charge0
Complexity1540
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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