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HaloPROTAC3

CAT: 0931-T32043-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T32043-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1799506-07-2
Target
E3 Ligase Ligand-Linker Conjugate, Ligand for E3 Ligase
Related Pathways
PROTAC
Purity
0.9976
Bioactivity
HaloPROTAC3 (HaloPROTAC-3) is a conjugate of ligands for E3 and 16-atom-length linker and a degrader of HaloTag fusion proteins.
Smiles
[C@@H](C(=O)N1[C@H](C(NCC2=C(OCCOCCOCCOCCCCCCCl)C=C(C=C2)C3=C(C)N=CS3)=O)C[C@@H](O)C1)(C(C)C)N4C(=O)C=5C(C4)=CC=CC5
Molecular Formula
C41H55ClN4O8S
Molecular Weight
799.42
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

HaloPROTAC3
CAS Number1799506-07-2
PubChem CID156597126
IUPAC Name(2S,4R)-N-[[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]pyrrolidine-2-carboxamide
Molecular FormulaC41H55ClN4O8S
Molecular Weight799.4
XLogP4.9
Topological Polar Surface Area168
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count23
Heavy Atom Count55
Formal Charge0
Complexity1190
SMILES
CC1=C(SC=N1)C2=CC(=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)C)N4CC5=CC=CC=C5C4=O)O)OCCOCCOCCOCCCCCCCl
InChI
InChI=1S/C41H55ClN4O8S/c1-28(2)37(46-25-32-10-6-7-11-34(32)40(46)49)41(50)45-26-33(47)23-35(45)39(48)43-24-31-13-12-30(38-29(3)44-27-55-38)22-36(31)54-21-20-53-19-18-52-17-16-51-15-9-5-4-8-14-42/h6-7,10-13,22,27-28,33,35,37,47H,4-5,8-9,14-21,23-26H2,1-3H3,(H,43,48)/t33-,35+,37+/m1/s1
InChIKey
UABTZMQNIWDHGQ-JGNAJVFASA-N
Chemical Structure
2D Structure
2D structure of HaloPROTAC3
CAS: 1799506-07-2
CID: 156597126
Formula: C41H55ClN4O8S
MW: 799.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight799.4
XLogP34.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count23
Exact Mass798.3429136
Monoisotopic Mass798.3429136
Topological Polar Surface Area168 Ų
Heavy Atom Count55
Formal Charge0
Complexity1190
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19194383-01HaloPROTAC3

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